TY  - JOUR
AU  - Ninković, Dragan
AU  - Moncho, Salvador
AU  - Petrović, Predrag
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6196
AB  - We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.
PB  - American Chemical Society
T2  - Inorganic Chemistry
T1  - Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results
VL  - 62
IS  - 13
SP  - 5058
EP  - 5066
DO  - 10.1021/acs.inorgchem.2c03342
ER  - 

@article{
author = "Ninković, Dragan and Moncho, Salvador and Petrović, Predrag and Hall, Michael B. and Zarić, Snežana D. and Brothers, Edward N.",
year = "2023",
abstract = "We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.",
publisher = "American Chemical Society",
journal = "Inorganic Chemistry",
title = "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results",
volume = "62",
number = "13",
pages = "5058-5066",
doi = "10.1021/acs.inorgchem.2c03342"
}

Ninković, D., Moncho, S., Petrović, P., Hall, M. B., Zarić, S. D.,& Brothers, E. N.. (2023). Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry
American Chemical Society., 62(13), 5058-5066.
https://doi.org/10.1021/acs.inorgchem.2c03342

Ninković D, Moncho S, Petrović P, Hall MB, Zarić SD, Brothers EN. Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry. 2023;62(13):5058-5066.
doi:10.1021/acs.inorgchem.2c03342 .

Ninković, Dragan, Moncho, Salvador, Petrović, Predrag, Hall, Michael B., Zarić, Snežana D., Brothers, Edward N., "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results" in Inorganic Chemistry, 62, no. 13 (2023):5058-5066,
https://doi.org/10.1021/acs.inorgchem.2c03342 . .

TY  - JOUR
AU  - Mijin, Nemanja
AU  - Milošević, Jelica
AU  - Stevanović, Sanja
AU  - Petrović, Predrag
AU  - Lolić, Aleksandar
AU  - Urbic, Tomaz
AU  - Polović, Natalija
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5987
AB  - The aggregation of proteins into fibrillar, amyloid-like aggregates generally results in an improved, positive effect on various techno-functional properties within food products, such as gelation, emulsification, and foam stabilization. These highly stable structures, characterized by their repetitive, β-sheet rich motifs, may develop as the result of the thermal treatment of protein-rich food products. Heavy metal ions can influence amyloid-like aggregation of food proteins. Lead(II) and cadmium(II) represent some of the most abundant and common environmental water and food pollutants. In this work, the influence of heavy metal ions, lead and cadmium on amyloid-like aggregation of ovalbumin at high temperatures (90 °C) and under acidic conditions (pH 2.0) was investigated. Ovalbumin is used as a general model for how heavy metals can affect amyloid-like aggregation of a food protein. Structural changes were monitored via Thioflavin T and 8-Anilino-1-naphthalenesulfonic acid fluorescence, Fourier-Transform infrared spectroscopy, atomic force microscopy, dynamic light scattering, as well as computational analyses. The obtained results indicate that the added heavy metal ions bind to different sites within ovalbumin prior to thermal treatment. Lead binding sites are closer to the hydrophobic regions of an protein, while cadmium ion binding sites are more exposed. This specific binding of metal ions affects the morphologies of amyloid-like aggregates, resulting in lead-induced branching of amyloid-like fibrils, or cadmium-induced tangling of fibrils into dense amyloid clusters. This additive effect of heavy metal ions is most evident in ovalbumin samples which contain a mixture of both heavy metal ions.
PB  - Elsevier B.V.
T2  - Food Hydrocolloids
T1  - Amyloid-like aggregation influenced by lead(II) and cadmium(II) ions in hen egg white ovalbumin
VL  - 136
SP  - 108292
DO  - 10.1016/j.foodhyd.2022.108292
ER  - 

@article{
author = "Mijin, Nemanja and Milošević, Jelica and Stevanović, Sanja and Petrović, Predrag and Lolić, Aleksandar and Urbic, Tomaz and Polović, Natalija",
year = "2023",
abstract = "The aggregation of proteins into fibrillar, amyloid-like aggregates generally results in an improved, positive effect on various techno-functional properties within food products, such as gelation, emulsification, and foam stabilization. These highly stable structures, characterized by their repetitive, β-sheet rich motifs, may develop as the result of the thermal treatment of protein-rich food products. Heavy metal ions can influence amyloid-like aggregation of food proteins. Lead(II) and cadmium(II) represent some of the most abundant and common environmental water and food pollutants. In this work, the influence of heavy metal ions, lead and cadmium on amyloid-like aggregation of ovalbumin at high temperatures (90 °C) and under acidic conditions (pH 2.0) was investigated. Ovalbumin is used as a general model for how heavy metals can affect amyloid-like aggregation of a food protein. Structural changes were monitored via Thioflavin T and 8-Anilino-1-naphthalenesulfonic acid fluorescence, Fourier-Transform infrared spectroscopy, atomic force microscopy, dynamic light scattering, as well as computational analyses. The obtained results indicate that the added heavy metal ions bind to different sites within ovalbumin prior to thermal treatment. Lead binding sites are closer to the hydrophobic regions of an protein, while cadmium ion binding sites are more exposed. This specific binding of metal ions affects the morphologies of amyloid-like aggregates, resulting in lead-induced branching of amyloid-like fibrils, or cadmium-induced tangling of fibrils into dense amyloid clusters. This additive effect of heavy metal ions is most evident in ovalbumin samples which contain a mixture of both heavy metal ions.",
publisher = "Elsevier B.V.",
journal = "Food Hydrocolloids",
title = "Amyloid-like aggregation influenced by lead(II) and cadmium(II) ions in hen egg white ovalbumin",
volume = "136",
pages = "108292",
doi = "10.1016/j.foodhyd.2022.108292"
}

Mijin, N., Milošević, J., Stevanović, S., Petrović, P., Lolić, A., Urbic, T.,& Polović, N.. (2023). Amyloid-like aggregation influenced by lead(II) and cadmium(II) ions in hen egg white ovalbumin. in Food Hydrocolloids
Elsevier B.V.., 136, 108292.
https://doi.org/10.1016/j.foodhyd.2022.108292

Mijin N, Milošević J, Stevanović S, Petrović P, Lolić A, Urbic T, Polović N. Amyloid-like aggregation influenced by lead(II) and cadmium(II) ions in hen egg white ovalbumin. in Food Hydrocolloids. 2023;136:108292.
doi:10.1016/j.foodhyd.2022.108292 .

Mijin, Nemanja, Milošević, Jelica, Stevanović, Sanja, Petrović, Predrag, Lolić, Aleksandar, Urbic, Tomaz, Polović, Natalija, "Amyloid-like aggregation influenced by lead(II) and cadmium(II) ions in hen egg white ovalbumin" in Food Hydrocolloids, 136 (2023):108292,
https://doi.org/10.1016/j.foodhyd.2022.108292 . .

TY  - JOUR
AU  - Muellers, Tobias
AU  - Petrovic, Predrag V.
AU  - Zimmerman, Julie
AU  - Anastas, Paul
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6314
AB  - An expanding web of adverse impacts on people and the environment has been steadily linked to anthropogenic chemicals and their proliferation. Central to this web are the regulatory structures intended to protect human and environmental health through the control of new molecules. Through chronically insufficient and inefficient action, the current chemical-by-chemical regulatory approach, which considers regulation at the level of chemical identity, has enabled many adverse impacts to develop and persist. Recognizing the link between fundamental physicochemical properties and hazards, we describe a new paradigm─property-based regulation. By regulating physicochemical properties, we show how governments can delineate and enforce safe chemical spaces, increasing the scalability of chemical assessments, reducing the time and resources to regulate a substance, and providing transparency for chemical designers. We highlight sparse existing property-based approaches and demonstrate their applicability using bioaccumulation as an example. Finally, we present a path to implementation in the United States, prescribing roles and steps for government, nongovernmental organizations, and industry to accelerate this transition, to the benefit of all.
PB  - American Chemical Society
T2  - Environ. Sci. Technol.
T1  - Toward Property-Based Regulation
VL  - 57
IS  - 32
SP  - 11718
EP  - 11730
DO  - 10.1021/acs.est.3c00643
ER  - 

@article{
author = "Muellers, Tobias and Petrovic, Predrag V. and Zimmerman, Julie and Anastas, Paul",
year = "2023",
abstract = "An expanding web of adverse impacts on people and the environment has been steadily linked to anthropogenic chemicals and their proliferation. Central to this web are the regulatory structures intended to protect human and environmental health through the control of new molecules. Through chronically insufficient and inefficient action, the current chemical-by-chemical regulatory approach, which considers regulation at the level of chemical identity, has enabled many adverse impacts to develop and persist. Recognizing the link between fundamental physicochemical properties and hazards, we describe a new paradigm─property-based regulation. By regulating physicochemical properties, we show how governments can delineate and enforce safe chemical spaces, increasing the scalability of chemical assessments, reducing the time and resources to regulate a substance, and providing transparency for chemical designers. We highlight sparse existing property-based approaches and demonstrate their applicability using bioaccumulation as an example. Finally, we present a path to implementation in the United States, prescribing roles and steps for government, nongovernmental organizations, and industry to accelerate this transition, to the benefit of all.",
publisher = "American Chemical Society",
journal = "Environ. Sci. Technol.",
title = "Toward Property-Based Regulation",
volume = "57",
number = "32",
pages = "11718-11730",
doi = "10.1021/acs.est.3c00643"
}

Muellers, T., Petrovic, P. V., Zimmerman, J.,& Anastas, P.. (2023). Toward Property-Based Regulation. in Environ. Sci. Technol.
American Chemical Society., 57(32), 11718-11730.
https://doi.org/10.1021/acs.est.3c00643

Muellers T, Petrovic PV, Zimmerman J, Anastas P. Toward Property-Based Regulation. in Environ. Sci. Technol.. 2023;57(32):11718-11730.
doi:10.1021/acs.est.3c00643 .

Muellers, Tobias, Petrovic, Predrag V., Zimmerman, Julie, Anastas, Paul, "Toward Property-Based Regulation" in Environ. Sci. Technol., 57, no. 32 (2023):11718-11730,
https://doi.org/10.1021/acs.est.3c00643 . .

TY  - JOUR
AU  - Lin, Fang
AU  - Petrovic, Predrag V.
AU  - Tse, Ho-Yin
AU  - Erythropel, Hanno
AU  - Lam, Jason Chun-Ho
AU  - Anastas, Paul
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6313
AB  - The electrochemical reductive cleavage of the C–O bond in the lignin α-O-4 model compound benzyl phenyl ether (BPE) at room temperature was investigated using earth-abundant nickel as a catalyst in methanol. Experiments using a divided cell setup using either NiCl2·6H2O salt or pre-deposited Ni on a carbon paper cathode (Ni/CP) under an inert atmosphere revealed the essential role of freshly and uniformly deposited Ni0 on the electrode surface for the reductive, catalytic cleavage to yield phenol and toluene. To better understand the reaction mechanism, the surface morphology and composition of the Ni/CP electrode were investigated by SEM, XRD, and XPS. Additionally, the role of methanol as a proton donor was established, and electrochemical hydrogenation/hydrogenolysis (ECH) experiments of BPE with sterically hindered substituents revealed that the reaction mechanism shares similarities with Pd/C hydrogenation/hydrogenolysis chemistry. DFT calculations further supported this mechanistic route and were consistent with the experimental observations. Based on both experimental and calculation results, a mechanism including (1) the interaction of the benzylic side of BPE with the catalyst surface, (2) adsorbed hydrogen interacting with the benzylic carbon to induce C–O bond scission, and (3) proton transfer to the phenoxy anion from the methanol was proposed.
PB  - Royal Society of Chemistry
T2  - Green Chemistry
T1  - Supportin information for the article: Lin, F.; Petrovic, P.V.; Tse, H.-Y.; Erythropel, H.; Lam, J.C.-H.; Anastas, P. Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether, Green Chem. 2023, 25, 9720-9732, DOI: https://doi.org/10.1039/D3GC01814H
VL  - 25
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6313
ER  - 

@article{
author = "Lin, Fang and Petrovic, Predrag V. and Tse, Ho-Yin and Erythropel, Hanno and Lam, Jason Chun-Ho and Anastas, Paul",
year = "2023",
abstract = "The electrochemical reductive cleavage of the C–O bond in the lignin α-O-4 model compound benzyl phenyl ether (BPE) at room temperature was investigated using earth-abundant nickel as a catalyst in methanol. Experiments using a divided cell setup using either NiCl2·6H2O salt or pre-deposited Ni on a carbon paper cathode (Ni/CP) under an inert atmosphere revealed the essential role of freshly and uniformly deposited Ni0 on the electrode surface for the reductive, catalytic cleavage to yield phenol and toluene. To better understand the reaction mechanism, the surface morphology and composition of the Ni/CP electrode were investigated by SEM, XRD, and XPS. Additionally, the role of methanol as a proton donor was established, and electrochemical hydrogenation/hydrogenolysis (ECH) experiments of BPE with sterically hindered substituents revealed that the reaction mechanism shares similarities with Pd/C hydrogenation/hydrogenolysis chemistry. DFT calculations further supported this mechanistic route and were consistent with the experimental observations. Based on both experimental and calculation results, a mechanism including (1) the interaction of the benzylic side of BPE with the catalyst surface, (2) adsorbed hydrogen interacting with the benzylic carbon to induce C–O bond scission, and (3) proton transfer to the phenoxy anion from the methanol was proposed.",
publisher = "Royal Society of Chemistry",
journal = "Green Chemistry",
title = "Supportin information for the article: Lin, F.; Petrovic, P.V.; Tse, H.-Y.; Erythropel, H.; Lam, J.C.-H.; Anastas, P. Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether, Green Chem. 2023, 25, 9720-9732, DOI: https://doi.org/10.1039/D3GC01814H",
volume = "25",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6313"
}

Lin, F., Petrovic, P. V., Tse, H., Erythropel, H., Lam, J. C.,& Anastas, P.. (2023). Supportin information for the article: Lin, F.; Petrovic, P.V.; Tse, H.-Y.; Erythropel, H.; Lam, J.C.-H.; Anastas, P. Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether, Green Chem. 2023, 25, 9720-9732, DOI: https://doi.org/10.1039/D3GC01814H. in Green Chemistry
Royal Society of Chemistry., 25.
https://hdl.handle.net/21.15107/rcub_cherry_6313

Lin F, Petrovic PV, Tse H, Erythropel H, Lam JC, Anastas P. Supportin information for the article: Lin, F.; Petrovic, P.V.; Tse, H.-Y.; Erythropel, H.; Lam, J.C.-H.; Anastas, P. Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether, Green Chem. 2023, 25, 9720-9732, DOI: https://doi.org/10.1039/D3GC01814H. in Green Chemistry. 2023;25.
https://hdl.handle.net/21.15107/rcub_cherry_6313 .

Lin, Fang, Petrovic, Predrag V., Tse, Ho-Yin, Erythropel, Hanno, Lam, Jason Chun-Ho, Anastas, Paul, "Supportin information for the article: Lin, F.; Petrovic, P.V.; Tse, H.-Y.; Erythropel, H.; Lam, J.C.-H.; Anastas, P. Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether, Green Chem. 2023, 25, 9720-9732, DOI: https://doi.org/10.1039/D3GC01814H" in Green Chemistry, 25 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6313 .

TY  - JOUR
AU  - Lin, Fang
AU  - Petrovic, Predrag V.
AU  - Tse, Ho-Yin
AU  - Erythropel, Hanno
AU  - Lam, Jason Chun-Ho
AU  - Anastas, Paul
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6312
AB  - The electrochemical reductive cleavage of the C–O bond in the lignin α-O-4 model compound benzyl phenyl ether (BPE) at room temperature was investigated using earth-abundant nickel as a catalyst in methanol. Experiments using a divided cell setup using either NiCl2·6H2O salt or pre-deposited Ni on a carbon paper cathode (Ni/CP) under an inert atmosphere revealed the essential role of freshly and uniformly deposited Ni0 on the electrode surface for the reductive, catalytic cleavage to yield phenol and toluene. To better understand the reaction mechanism, the surface morphology and composition of the Ni/CP electrode were investigated by SEM, XRD, and XPS. Additionally, the role of methanol as a proton donor was established, and electrochemical hydrogenation/hydrogenolysis (ECH) experiments of BPE with sterically hindered substituents revealed that the reaction mechanism shares similarities with Pd/C hydrogenation/hydrogenolysis chemistry. DFT calculations further supported this mechanistic route and were consistent with the experimental observations. Based on both experimental and calculation results, a mechanism including (1) the interaction of the benzylic side of BPE with the catalyst surface, (2) adsorbed hydrogen interacting with the benzylic carbon to induce C–O bond scission, and (3) proton transfer to the phenoxy anion from the methanol was proposed.
PB  - Royal Society of Chemistry
T2  - Green Chemistry
T1  - Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether
VL  - 25
SP  - 9720
EP  - 9732
DO  - 10.1039/D3GC01814H
ER  - 

@article{
author = "Lin, Fang and Petrovic, Predrag V. and Tse, Ho-Yin and Erythropel, Hanno and Lam, Jason Chun-Ho and Anastas, Paul",
year = "2023",
abstract = "The electrochemical reductive cleavage of the C–O bond in the lignin α-O-4 model compound benzyl phenyl ether (BPE) at room temperature was investigated using earth-abundant nickel as a catalyst in methanol. Experiments using a divided cell setup using either NiCl2·6H2O salt or pre-deposited Ni on a carbon paper cathode (Ni/CP) under an inert atmosphere revealed the essential role of freshly and uniformly deposited Ni0 on the electrode surface for the reductive, catalytic cleavage to yield phenol and toluene. To better understand the reaction mechanism, the surface morphology and composition of the Ni/CP electrode were investigated by SEM, XRD, and XPS. Additionally, the role of methanol as a proton donor was established, and electrochemical hydrogenation/hydrogenolysis (ECH) experiments of BPE with sterically hindered substituents revealed that the reaction mechanism shares similarities with Pd/C hydrogenation/hydrogenolysis chemistry. DFT calculations further supported this mechanistic route and were consistent with the experimental observations. Based on both experimental and calculation results, a mechanism including (1) the interaction of the benzylic side of BPE with the catalyst surface, (2) adsorbed hydrogen interacting with the benzylic carbon to induce C–O bond scission, and (3) proton transfer to the phenoxy anion from the methanol was proposed.",
publisher = "Royal Society of Chemistry",
journal = "Green Chemistry",
title = "Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether",
volume = "25",
pages = "9720-9732",
doi = "10.1039/D3GC01814H"
}

Lin, F., Petrovic, P. V., Tse, H., Erythropel, H., Lam, J. C.,& Anastas, P.. (2023). Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether. in Green Chemistry
Royal Society of Chemistry., 25, 9720-9732.
https://doi.org/10.1039/D3GC01814H

Lin F, Petrovic PV, Tse H, Erythropel H, Lam JC, Anastas P. Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether. in Green Chemistry. 2023;25:9720-9732.
doi:10.1039/D3GC01814H .

Lin, Fang, Petrovic, Predrag V., Tse, Ho-Yin, Erythropel, Hanno, Lam, Jason Chun-Ho, Anastas, Paul, "Mechanistic investigation of a Ni-catalyzed electrochemical reductive cleavage of the α-O-4 bond in the lignin model compound benzyl phenyl ether" in Green Chemistry, 25 (2023):9720-9732,
https://doi.org/10.1039/D3GC01814H . .

TY  - JOUR
AU  - Lin, Fang
AU  - Tse, Ho-Yin
AU  - Erythropel, Hanno
AU  - Petrovic, Predrag V.
AU  - Garedew, Mahlet
AU  - Chen, Jinshan
AU  - Lam, Jason Chun-Ho
AU  - Anastas, Paul
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6311
AB  - Current catalytichydrogenolysis of ligninC–Obonds, which is crucial for lignin valorization, often requiresanoblemetalcatalystor/andharshconditionssuchaselevatedtemperaturesandhighpressures. Herein,we report ahighlyselectiveelectrochemical protocol toreductivelycleave thebenzylicC–O bondoftheα-O-4ligninmodelcompoundbenzylphenylether(BPE)atroomtemperatureandambient pressure.NearlycompleteconversionofBPEtotolueneandphenol inmethanolwasachievedinanundividedcellusingNi foamatboththeanodeandcathode,withyieldsof97%and30%,respectively.Usinga dividedcell,yieldsof90%(toluene)and84%(phenol)couldbeachievedusinginexpensivecarbonpaper asthecathodewhenNi(II)saltswereaddedtothecathodechamber.Notably,otherdivalentmetalsalts didnotleadtoanyproductformation,suggestingauniqueroleofNi ionsinbenzylicC–Obondcleavage. Further,asubstratescopestudyrevealedthesuitabilityof themethodforavarietyofsubstitutedBPEs. Thisworkprovidesaneconomical andenvironmentally friendlymethodforselectivecleavageofC–O bondsinbenzylicethersasmodelcompoundsforlignin.
PB  - Royal Society of Chemistry
T2  - Green Chemistry
T1  - Supporting information for the article: Lin, F.; Tse, H.-Y.; Erythropel, H.; Petrovic, P.V.; Garedew, M.;Chen, J.;Lam, J.C.-H.; Anastas, P. Development of a Ni-Promoted, Selective Electrochemical Reductive Cleavage of the C-O bond in Lignin Model Compound Benzyl Phenyl Ether, Green Chem., 2022, 24, 6295-6305, DOI:10.1039/d2gc01510b
VL  - 24
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6311
ER  - 

@article{
author = "Lin, Fang and Tse, Ho-Yin and Erythropel, Hanno and Petrovic, Predrag V. and Garedew, Mahlet and Chen, Jinshan and Lam, Jason Chun-Ho and Anastas, Paul",
year = "2022",
abstract = "Current catalytichydrogenolysis of ligninC–Obonds, which is crucial for lignin valorization, often requiresanoblemetalcatalystor/andharshconditionssuchaselevatedtemperaturesandhighpressures. Herein,we report ahighlyselectiveelectrochemical protocol toreductivelycleave thebenzylicC–O bondoftheα-O-4ligninmodelcompoundbenzylphenylether(BPE)atroomtemperatureandambient pressure.NearlycompleteconversionofBPEtotolueneandphenol inmethanolwasachievedinanundividedcellusingNi foamatboththeanodeandcathode,withyieldsof97%and30%,respectively.Usinga dividedcell,yieldsof90%(toluene)and84%(phenol)couldbeachievedusinginexpensivecarbonpaper asthecathodewhenNi(II)saltswereaddedtothecathodechamber.Notably,otherdivalentmetalsalts didnotleadtoanyproductformation,suggestingauniqueroleofNi ionsinbenzylicC–Obondcleavage. Further,asubstratescopestudyrevealedthesuitabilityof themethodforavarietyofsubstitutedBPEs. Thisworkprovidesaneconomical andenvironmentally friendlymethodforselectivecleavageofC–O bondsinbenzylicethersasmodelcompoundsforlignin.",
publisher = "Royal Society of Chemistry",
journal = "Green Chemistry",
title = "Supporting information for the article: Lin, F.; Tse, H.-Y.; Erythropel, H.; Petrovic, P.V.; Garedew, M.;Chen, J.;Lam, J.C.-H.; Anastas, P. Development of a Ni-Promoted, Selective Electrochemical Reductive Cleavage of the C-O bond in Lignin Model Compound Benzyl Phenyl Ether, Green Chem., 2022, 24, 6295-6305, DOI:10.1039/d2gc01510b",
volume = "24",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6311"
}

Lin, F., Tse, H., Erythropel, H., Petrovic, P. V., Garedew, M., Chen, J., Lam, J. C.,& Anastas, P.. (2022). Supporting information for the article: Lin, F.; Tse, H.-Y.; Erythropel, H.; Petrovic, P.V.; Garedew, M.;Chen, J.;Lam, J.C.-H.; Anastas, P. Development of a Ni-Promoted, Selective Electrochemical Reductive Cleavage of the C-O bond in Lignin Model Compound Benzyl Phenyl Ether, Green Chem., 2022, 24, 6295-6305, DOI:10.1039/d2gc01510b. in Green Chemistry
Royal Society of Chemistry., 24.
https://hdl.handle.net/21.15107/rcub_cherry_6311

Lin F, Tse H, Erythropel H, Petrovic PV, Garedew M, Chen J, Lam JC, Anastas P. Supporting information for the article: Lin, F.; Tse, H.-Y.; Erythropel, H.; Petrovic, P.V.; Garedew, M.;Chen, J.;Lam, J.C.-H.; Anastas, P. Development of a Ni-Promoted, Selective Electrochemical Reductive Cleavage of the C-O bond in Lignin Model Compound Benzyl Phenyl Ether, Green Chem., 2022, 24, 6295-6305, DOI:10.1039/d2gc01510b. in Green Chemistry. 2022;24.
https://hdl.handle.net/21.15107/rcub_cherry_6311 .

Lin, Fang, Tse, Ho-Yin, Erythropel, Hanno, Petrovic, Predrag V., Garedew, Mahlet, Chen, Jinshan, Lam, Jason Chun-Ho, Anastas, Paul, "Supporting information for the article: Lin, F.; Tse, H.-Y.; Erythropel, H.; Petrovic, P.V.; Garedew, M.;Chen, J.;Lam, J.C.-H.; Anastas, P. Development of a Ni-Promoted, Selective Electrochemical Reductive Cleavage of the C-O bond in Lignin Model Compound Benzyl Phenyl Ether, Green Chem., 2022, 24, 6295-6305, DOI:10.1039/d2gc01510b" in Green Chemistry, 24 (2022),
https://hdl.handle.net/21.15107/rcub_cherry_6311 .

TY  - JOUR
AU  - Lin, Fang
AU  - Tse, Ho-Yin
AU  - Erythropel, Hanno
AU  - Petrovic, Predrag V.
AU  - Garedew, Mahlet
AU  - Chen, Jinshan
AU  - Lam, Jason Chun-Ho
AU  - Anastas, Paul
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6310
AB  - Current catalytic hydrogenolysis of lignin C–O bonds, which is crucial for lignin valorization, often requires a noble metal catalyst or/and harsh conditions such as elevated temperatures and high pressures. Herein, we report a highly selective electrochemical protocol to reductively cleave the benzylic C–O bond of the α-O-4 lignin model compound benzyl phenyl ether (BPE) at room temperature and ambient pressure. Nearly complete conversion of BPE to toluene and phenol in methanol was achieved in an undivided cell using Ni foam at both the anode and cathode, with yields of 97% and 30%, respectively. Using a divided cell, yields of 90% (toluene) and 84% (phenol) could be achieved using inexpensive carbon paper as the cathode when Ni(II) salts were added to the cathode chamber. Notably, other divalent metal salts did not lead to any product formation, suggesting a unique role of Ni ions in benzylic C–O bond cleavage. Further, a substrate scope study revealed the suitability of the method for a variety of substituted BPEs. This work provides an economical and environmentally friendly method for selective cleavage of C–O bonds in benzylic ethers as model compounds for lignin.
PB  - Royal Society of Chemistry
T2  - Green Chemistry
T1  - Development of a Ni-promoted, selective electrochemical reductive cleavage of the C–O bond in lignin model compound benzyl phenyl ether
VL  - 24
SP  - 6295
EP  - 6305
DO  - 10.1039/D2GC01510B
ER  - 

@article{
author = "Lin, Fang and Tse, Ho-Yin and Erythropel, Hanno and Petrovic, Predrag V. and Garedew, Mahlet and Chen, Jinshan and Lam, Jason Chun-Ho and Anastas, Paul",
year = "2022",
abstract = "Current catalytic hydrogenolysis of lignin C–O bonds, which is crucial for lignin valorization, often requires a noble metal catalyst or/and harsh conditions such as elevated temperatures and high pressures. Herein, we report a highly selective electrochemical protocol to reductively cleave the benzylic C–O bond of the α-O-4 lignin model compound benzyl phenyl ether (BPE) at room temperature and ambient pressure. Nearly complete conversion of BPE to toluene and phenol in methanol was achieved in an undivided cell using Ni foam at both the anode and cathode, with yields of 97% and 30%, respectively. Using a divided cell, yields of 90% (toluene) and 84% (phenol) could be achieved using inexpensive carbon paper as the cathode when Ni(II) salts were added to the cathode chamber. Notably, other divalent metal salts did not lead to any product formation, suggesting a unique role of Ni ions in benzylic C–O bond cleavage. Further, a substrate scope study revealed the suitability of the method for a variety of substituted BPEs. This work provides an economical and environmentally friendly method for selective cleavage of C–O bonds in benzylic ethers as model compounds for lignin.",
publisher = "Royal Society of Chemistry",
journal = "Green Chemistry",
title = "Development of a Ni-promoted, selective electrochemical reductive cleavage of the C–O bond in lignin model compound benzyl phenyl ether",
volume = "24",
pages = "6295-6305",
doi = "10.1039/D2GC01510B"
}

Lin, F., Tse, H., Erythropel, H., Petrovic, P. V., Garedew, M., Chen, J., Lam, J. C.,& Anastas, P.. (2022). Development of a Ni-promoted, selective electrochemical reductive cleavage of the C–O bond in lignin model compound benzyl phenyl ether. in Green Chemistry
Royal Society of Chemistry., 24, 6295-6305.
https://doi.org/10.1039/D2GC01510B

Lin F, Tse H, Erythropel H, Petrovic PV, Garedew M, Chen J, Lam JC, Anastas P. Development of a Ni-promoted, selective electrochemical reductive cleavage of the C–O bond in lignin model compound benzyl phenyl ether. in Green Chemistry. 2022;24:6295-6305.
doi:10.1039/D2GC01510B .

Lin, Fang, Tse, Ho-Yin, Erythropel, Hanno, Petrovic, Predrag V., Garedew, Mahlet, Chen, Jinshan, Lam, Jason Chun-Ho, Anastas, Paul, "Development of a Ni-promoted, selective electrochemical reductive cleavage of the C–O bond in lignin model compound benzyl phenyl ether" in Green Chemistry, 24 (2022):6295-6305,
https://doi.org/10.1039/D2GC01510B . .

TY  - JOUR
AU  - Pincus, Lauren N.
AU  - Petrovic, Predrag V.
AU  - Gonzalez, Isabel S.
AU  - Stavitski, Eli
AU  - Fishman, Zachary S.
AU  - Rudel, Holly E.
AU  - Anastas, Paul T.
AU  - Zimmerman, Julie B.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5368
AB  - The ability of transition metal chitosan complexes (TMCs) of varying valence and charge to selectively adsorb As(III) and As(V) over their strongest adsorptive competitor, phosphate is examined. Fe(III)-chitosan, Cu(II)-chitosan, Al(III)-chitosan, Ni(II)-chitosan, and Zn(II)-chitosan are synthesized, characterized via Attenuated Total Reflectance-Fourier Transform Infrared spectroscopy (ATR-FTIR) and X-ray Diffractometry (XRD), and their selective sorption capabilities towards arsenite and arsenate over phosphate are evaluated. It was found that the stability of the metal-chitosan complexes varied, with Al(III)- and Zn(II)-chitosan forming unstable complexes resulting in precipitation of gibbsite, and Wulfingite and zincite, respectively. Cu(II)-, Ni(II)-, and Fe(III)- chitosan formed a mixture of monodentate and bidentate complexes. The TMCs which formed the bidentate complex (Cu(II)-, Ni(II)-, and Fe(III)-) showed greater adsorption capability for arsenate in competitive systems with phosphate. Using the binary separation factor ∝t/c, it can be shown that only Fe(III)-chitosan is selective for As(V) and As(III) over phosphate. Density Functional Theory (DFT) modeling and extended X-ray absorption fine structure (EXAFS) determined that Fe(III)-chitosan and Ni(II)-chitosan adsorbed As(V) and As(III) via inner-sphere complexation, while Cu(II)-chitosan formed mainly outer-sphere complexes with As(V) and As(III). These differences in complexation likely result in the observed differences in selective adsorption capability towards As(V) and As(III) over phosphate.
PB  - Elsevier
T2  - Chemical Engineering Journal
T1  - Selective adsorption of arsenic over phosphate by transition metal cross-linked chitosan
VL  - 412
IS  - 128582
DO  - 10.1016/j.cej.2021.128582
ER  - 

@article{
author = "Pincus, Lauren N. and Petrovic, Predrag V. and Gonzalez, Isabel S. and Stavitski, Eli and Fishman, Zachary S. and Rudel, Holly E. and Anastas, Paul T. and Zimmerman, Julie B.",
year = "2021",
abstract = "The ability of transition metal chitosan complexes (TMCs) of varying valence and charge to selectively adsorb As(III) and As(V) over their strongest adsorptive competitor, phosphate is examined. Fe(III)-chitosan, Cu(II)-chitosan, Al(III)-chitosan, Ni(II)-chitosan, and Zn(II)-chitosan are synthesized, characterized via Attenuated Total Reflectance-Fourier Transform Infrared spectroscopy (ATR-FTIR) and X-ray Diffractometry (XRD), and their selective sorption capabilities towards arsenite and arsenate over phosphate are evaluated. It was found that the stability of the metal-chitosan complexes varied, with Al(III)- and Zn(II)-chitosan forming unstable complexes resulting in precipitation of gibbsite, and Wulfingite and zincite, respectively. Cu(II)-, Ni(II)-, and Fe(III)- chitosan formed a mixture of monodentate and bidentate complexes. The TMCs which formed the bidentate complex (Cu(II)-, Ni(II)-, and Fe(III)-) showed greater adsorption capability for arsenate in competitive systems with phosphate. Using the binary separation factor ∝t/c, it can be shown that only Fe(III)-chitosan is selective for As(V) and As(III) over phosphate. Density Functional Theory (DFT) modeling and extended X-ray absorption fine structure (EXAFS) determined that Fe(III)-chitosan and Ni(II)-chitosan adsorbed As(V) and As(III) via inner-sphere complexation, while Cu(II)-chitosan formed mainly outer-sphere complexes with As(V) and As(III). These differences in complexation likely result in the observed differences in selective adsorption capability towards As(V) and As(III) over phosphate.",
publisher = "Elsevier",
journal = "Chemical Engineering Journal",
title = "Selective adsorption of arsenic over phosphate by transition metal cross-linked chitosan",
volume = "412",
number = "128582",
doi = "10.1016/j.cej.2021.128582"
}

Pincus, L. N., Petrovic, P. V., Gonzalez, I. S., Stavitski, E., Fishman, Z. S., Rudel, H. E., Anastas, P. T.,& Zimmerman, J. B.. (2021). Selective adsorption of arsenic over phosphate by transition metal cross-linked chitosan. in Chemical Engineering Journal
Elsevier., 412(128582).
https://doi.org/10.1016/j.cej.2021.128582

Pincus LN, Petrovic PV, Gonzalez IS, Stavitski E, Fishman ZS, Rudel HE, Anastas PT, Zimmerman JB. Selective adsorption of arsenic over phosphate by transition metal cross-linked chitosan. in Chemical Engineering Journal. 2021;412(128582).
doi:10.1016/j.cej.2021.128582 .

Pincus, Lauren N., Petrovic, Predrag V., Gonzalez, Isabel S., Stavitski, Eli, Fishman, Zachary S., Rudel, Holly E., Anastas, Paul T., Zimmerman, Julie B., "Selective adsorption of arsenic over phosphate by transition metal cross-linked chitosan" in Chemical Engineering Journal, 412, no. 128582 (2021),
https://doi.org/10.1016/j.cej.2021.128582 . .

TY  - JOUR
AU  - Milošević, Milena D.
AU  - Marinković, Aleksandar
AU  - Petrović, Predrag
AU  - Klaus, Anita
AU  - Nikolić, Milica G.
AU  - Prlainović, Nevena Ž.
AU  - Cvijetić, Ilija
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4254
AB  - In this study we synthesized a series of sixteen bis(imino)pyridines (BIPs) starting from 2,6-diaminopyridine and various aromatic aldehydes, and evaluated their antioxidant, antibacterial, antifungal and acetylcholinesterase (AChE) inhibitory activity. The chemical structures were elucidated by FTIR, elemental analysis, ESR and HRMS. 1 H and 13C NMR spectra couldn’t be acquired due to the formation of stable, carbon-centered radical cations in a solution, as confirmed by ESR spectroscopy and DFT calculations. The in vitro antioxidant potency was evaluated using four assays: free radical scavenging activity (DPPH and ABTS), reducing power and total antioxidant capacity assay. BIPs demonstrated excellent antioxidant properties, and two derivatives proved to be more potent than reference antioxidants (ascorbic acid and Trolox) in all assays. DFT calculations on ωB97XD/6- 311++g(d,p) level of theory provided valuable insights into the radical scavenging mechanism of BIPs. For hydroxyl-substituted BIPs, hydrogen atom transfer (HAT) is a predominant mechanism, while the single electron transfer coupled with proton transfer (SET-PT) governs the antioxidant activity of other derivatives. Intramolecular hydrogen bonding (IHB) plays an important role in the mechanism of antioxidant activity as revealed by noncovalent interaction analysis and rotational barrier calculations. The spin density of radical cations is localized on carbon atoms of a pyridine ring, which corroborates with g-factors and multiplicity obtained from ESR analysis. The most potent BIP exhibited moderate inhibitory activity toward AChE (IC50 = 20 ± 4 μM), while molecular docking suggested binding at the peripheral anionic site of AChE with the MMFF94 binding enthalpy of −43.4 kcal/mol. Moderate in vitro antimicrobial activity of BIPs have been determined against several pathogenic bacterial strains: Pseudomonas aeruginosa, Escherichia coli, Enterococcus faecalis, Staphylococcus aureus and clinical isolate of methicillin resistant S. aureus (MRSA). The antifungal activity of BIPs toward Candida albicans was also confirmed. The similarity ensemble approach combined with molecular docking suggested leucyl aminopeptidase as the probable antimicrobial target for the three most potent BIP derivatives.
PB  - Elsevier
T2  - Bioorganic Chemistry
T1  - Synthesis, characterization and SAR studies of bis(imino)pyridines as antioxidants, acetylcholinesterase inhibitors and antimicrobial agents
VL  - 102
DO  - 10.1016/j.bioorg.2020.104073
ER  - 

@article{
author = "Milošević, Milena D. and Marinković, Aleksandar and Petrović, Predrag and Klaus, Anita and Nikolić, Milica G. and Prlainović, Nevena Ž. and Cvijetić, Ilija",
year = "2020",
abstract = "In this study we synthesized a series of sixteen bis(imino)pyridines (BIPs) starting from 2,6-diaminopyridine and various aromatic aldehydes, and evaluated their antioxidant, antibacterial, antifungal and acetylcholinesterase (AChE) inhibitory activity. The chemical structures were elucidated by FTIR, elemental analysis, ESR and HRMS. 1 H and 13C NMR spectra couldn’t be acquired due to the formation of stable, carbon-centered radical cations in a solution, as confirmed by ESR spectroscopy and DFT calculations. The in vitro antioxidant potency was evaluated using four assays: free radical scavenging activity (DPPH and ABTS), reducing power and total antioxidant capacity assay. BIPs demonstrated excellent antioxidant properties, and two derivatives proved to be more potent than reference antioxidants (ascorbic acid and Trolox) in all assays. DFT calculations on ωB97XD/6- 311++g(d,p) level of theory provided valuable insights into the radical scavenging mechanism of BIPs. For hydroxyl-substituted BIPs, hydrogen atom transfer (HAT) is a predominant mechanism, while the single electron transfer coupled with proton transfer (SET-PT) governs the antioxidant activity of other derivatives. Intramolecular hydrogen bonding (IHB) plays an important role in the mechanism of antioxidant activity as revealed by noncovalent interaction analysis and rotational barrier calculations. The spin density of radical cations is localized on carbon atoms of a pyridine ring, which corroborates with g-factors and multiplicity obtained from ESR analysis. The most potent BIP exhibited moderate inhibitory activity toward AChE (IC50 = 20 ± 4 μM), while molecular docking suggested binding at the peripheral anionic site of AChE with the MMFF94 binding enthalpy of −43.4 kcal/mol. Moderate in vitro antimicrobial activity of BIPs have been determined against several pathogenic bacterial strains: Pseudomonas aeruginosa, Escherichia coli, Enterococcus faecalis, Staphylococcus aureus and clinical isolate of methicillin resistant S. aureus (MRSA). The antifungal activity of BIPs toward Candida albicans was also confirmed. The similarity ensemble approach combined with molecular docking suggested leucyl aminopeptidase as the probable antimicrobial target for the three most potent BIP derivatives.",
publisher = "Elsevier",
journal = "Bioorganic Chemistry",
title = "Synthesis, characterization and SAR studies of bis(imino)pyridines as antioxidants, acetylcholinesterase inhibitors and antimicrobial agents",
volume = "102",
doi = "10.1016/j.bioorg.2020.104073"
}

Milošević, M. D., Marinković, A., Petrović, P., Klaus, A., Nikolić, M. G., Prlainović, N. Ž.,& Cvijetić, I.. (2020). Synthesis, characterization and SAR studies of bis(imino)pyridines as antioxidants, acetylcholinesterase inhibitors and antimicrobial agents. in Bioorganic Chemistry
Elsevier., 102.
https://doi.org/10.1016/j.bioorg.2020.104073

Milošević MD, Marinković A, Petrović P, Klaus A, Nikolić MG, Prlainović NŽ, Cvijetić I. Synthesis, characterization and SAR studies of bis(imino)pyridines as antioxidants, acetylcholinesterase inhibitors and antimicrobial agents. in Bioorganic Chemistry. 2020;102.
doi:10.1016/j.bioorg.2020.104073 .

Milošević, Milena D., Marinković, Aleksandar, Petrović, Predrag, Klaus, Anita, Nikolić, Milica G., Prlainović, Nevena Ž., Cvijetić, Ilija, "Synthesis, characterization and SAR studies of bis(imino)pyridines as antioxidants, acetylcholinesterase inhibitors and antimicrobial agents" in Bioorganic Chemistry, 102 (2020),
https://doi.org/10.1016/j.bioorg.2020.104073 . .

TY  - JOUR
AU  - Pincus, Lauren N.
AU  - Rudel, Holly E.
AU  - Petrovic, Predrag V.
AU  - Gupta, Srishti
AU  - Westerhoff, Paul
AU  - Muhich, Christopher L.
AU  - Zimmerman, Julie B.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5369
AB  - Development of novel adsorbents often neglects the
competitive adsorption between co-occurring oxo-anions, overestimating realistic pollutant removal potentials, and overlooking
the need to improve selectivity of materials. This critical review
focuses on adsorptive competition between commonly cooccurring oxo-anions in water and mechanistic approaches for
the design and development of selective adsorbents. Six “target”
oxo-anion pollutants (arsenate, arsenite, selenate, selenite,
chromate, and perchlorate) were selected for study. Five
“competing” co-occurring oxo-anions (phosphate, sulfate, bicarbonate, silicate, and nitrate) were selected due to their potential to
compete with target oxo-anions for sorption sites resulting in
decreased removal of the target oxo-anions. First, a comprehensive review of competition between target and competitor oxo-anions
to sorb on commonly used, nonselective, metal (hydr)oxide materials is presented, and the strength of competition between each
target and competitive oxo-anion pair is classified. This is followed by a critical discussion of the different equations and models used
to quantify selectivity. Next, four mechanisms that have been successfully utilized in the development of selective adsorbents are
reviewed: variation in surface complexation, Lewis acid/base hardness, steric hindrance, and electrostatic interactions. For each
mechanism, the oxo-anions, both target and competitors, are ranked in terms of adsorptive attraction and technologies that exploit
this mechanism are reviewed. Third, given the significant effort to evaluate these systems empirically, the potential to use
computational quantum techniques, such as density functional theory (DFT), for modeling and prediction is explored. Finally, areas
within the field of selective adsorption requiring further research are detailed with guidance on priorities for screening and defining
selective adsorbents.
PB  - ACS Publications
T2  - Environmental Science and Technology
T1  - Exploring the Mechanisms of Selectivity for Environmentally Significant Oxo-Anion Removal during Water Treatment: A Review of Common Competing Oxo-Anions and Tools for Quantifying Selective Adsorption
VL  - 54
IS  - 16
SP  - 9769
EP  - 9790
DO  - 10.1021/acs.est.0c01666
ER  - 

@article{
author = "Pincus, Lauren N. and Rudel, Holly E. and Petrovic, Predrag V. and Gupta, Srishti and Westerhoff, Paul and Muhich, Christopher L. and Zimmerman, Julie B.",
year = "2020",
abstract = "Development of novel adsorbents often neglects the
competitive adsorption between co-occurring oxo-anions, overestimating realistic pollutant removal potentials, and overlooking
the need to improve selectivity of materials. This critical review
focuses on adsorptive competition between commonly cooccurring oxo-anions in water and mechanistic approaches for
the design and development of selective adsorbents. Six “target”
oxo-anion pollutants (arsenate, arsenite, selenate, selenite,
chromate, and perchlorate) were selected for study. Five
“competing” co-occurring oxo-anions (phosphate, sulfate, bicarbonate, silicate, and nitrate) were selected due to their potential to
compete with target oxo-anions for sorption sites resulting in
decreased removal of the target oxo-anions. First, a comprehensive review of competition between target and competitor oxo-anions
to sorb on commonly used, nonselective, metal (hydr)oxide materials is presented, and the strength of competition between each
target and competitive oxo-anion pair is classified. This is followed by a critical discussion of the different equations and models used
to quantify selectivity. Next, four mechanisms that have been successfully utilized in the development of selective adsorbents are
reviewed: variation in surface complexation, Lewis acid/base hardness, steric hindrance, and electrostatic interactions. For each
mechanism, the oxo-anions, both target and competitors, are ranked in terms of adsorptive attraction and technologies that exploit
this mechanism are reviewed. Third, given the significant effort to evaluate these systems empirically, the potential to use
computational quantum techniques, such as density functional theory (DFT), for modeling and prediction is explored. Finally, areas
within the field of selective adsorption requiring further research are detailed with guidance on priorities for screening and defining
selective adsorbents.",
publisher = "ACS Publications",
journal = "Environmental Science and Technology",
title = "Exploring the Mechanisms of Selectivity for Environmentally Significant Oxo-Anion Removal during Water Treatment: A Review of Common Competing Oxo-Anions and Tools for Quantifying Selective Adsorption",
volume = "54",
number = "16",
pages = "9769-9790",
doi = "10.1021/acs.est.0c01666"
}

Pincus, L. N., Rudel, H. E., Petrovic, P. V., Gupta, S., Westerhoff, P., Muhich, C. L.,& Zimmerman, J. B.. (2020). Exploring the Mechanisms of Selectivity for Environmentally Significant Oxo-Anion Removal during Water Treatment: A Review of Common Competing Oxo-Anions and Tools for Quantifying Selective Adsorption. in Environmental Science and Technology
ACS Publications., 54(16), 9769-9790.
https://doi.org/10.1021/acs.est.0c01666

Pincus LN, Rudel HE, Petrovic PV, Gupta S, Westerhoff P, Muhich CL, Zimmerman JB. Exploring the Mechanisms of Selectivity for Environmentally Significant Oxo-Anion Removal during Water Treatment: A Review of Common Competing Oxo-Anions and Tools for Quantifying Selective Adsorption. in Environmental Science and Technology. 2020;54(16):9769-9790.
doi:10.1021/acs.est.0c01666 .

Pincus, Lauren N., Rudel, Holly E., Petrovic, Predrag V., Gupta, Srishti, Westerhoff, Paul, Muhich, Christopher L., Zimmerman, Julie B., "Exploring the Mechanisms of Selectivity for Environmentally Significant Oxo-Anion Removal during Water Treatment: A Review of Common Competing Oxo-Anions and Tools for Quantifying Selective Adsorption" in Environmental Science and Technology, 54, no. 16 (2020):9769-9790,
https://doi.org/10.1021/acs.est.0c01666 . .

TY  - JOUR
AU  - Petitjean, Laurene
AU  - de Winter, Tamara M.
AU  - Petrovic, Predrag V.
AU  - Coish, Philip
AU  - Hitce, Julien
AU  - Moreau, Magali
AU  - Bordier, Thierry
AU  - Erythropel, Hanno C.
AU  - Anastas, Paul T.
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5370
AB  - We report a novel method for the reduction of α,β-unsaturated enones to the corresponding fully saturated alcohols in a single procedure. Remarkably, the method employs a heterogeneous copper catalyst in water and only requires resin-treatment for isolation of C-glycosidic alcohols as pure, diastereomeric mixtures. Our methodology was applied to the reduction of aromatic and aliphatic enones which furnished a library of C-glycosidic saturated alcohols from renewable sugars via a green and sustainable approach.
PB  - Royal Society of Chemistry
T2  - Green Chemistry
T1  - Heterogeneous copper-catalyzed direct reduction of C-glycosidic enones to saturated alcohols in water
VL  - 21
SP  - 238
DO  - 10.1039/C8GC02815J
ER  - 

@article{
author = "Petitjean, Laurene and de Winter, Tamara M. and Petrovic, Predrag V. and Coish, Philip and Hitce, Julien and Moreau, Magali and Bordier, Thierry and Erythropel, Hanno C. and Anastas, Paul T.",
year = "2019",
abstract = "We report a novel method for the reduction of α,β-unsaturated enones to the corresponding fully saturated alcohols in a single procedure. Remarkably, the method employs a heterogeneous copper catalyst in water and only requires resin-treatment for isolation of C-glycosidic alcohols as pure, diastereomeric mixtures. Our methodology was applied to the reduction of aromatic and aliphatic enones which furnished a library of C-glycosidic saturated alcohols from renewable sugars via a green and sustainable approach.",
publisher = "Royal Society of Chemistry",
journal = "Green Chemistry",
title = "Heterogeneous copper-catalyzed direct reduction of C-glycosidic enones to saturated alcohols in water",
volume = "21",
pages = "238",
doi = "10.1039/C8GC02815J"
}

Petitjean, L., de Winter, T. M., Petrovic, P. V., Coish, P., Hitce, J., Moreau, M., Bordier, T., Erythropel, H. C.,& Anastas, P. T.. (2019). Heterogeneous copper-catalyzed direct reduction of C-glycosidic enones to saturated alcohols in water. in Green Chemistry
Royal Society of Chemistry., 21, 238.
https://doi.org/10.1039/C8GC02815J

Petitjean L, de Winter TM, Petrovic PV, Coish P, Hitce J, Moreau M, Bordier T, Erythropel HC, Anastas PT. Heterogeneous copper-catalyzed direct reduction of C-glycosidic enones to saturated alcohols in water. in Green Chemistry. 2019;21:238.
doi:10.1039/C8GC02815J .

Petitjean, Laurene, de Winter, Tamara M., Petrovic, Predrag V., Coish, Philip, Hitce, Julien, Moreau, Magali, Bordier, Thierry, Erythropel, Hanno C., Anastas, Paul T., "Heterogeneous copper-catalyzed direct reduction of C-glycosidic enones to saturated alcohols in water" in Green Chemistry, 21 (2019):238,
https://doi.org/10.1039/C8GC02815J . .

TY  - JOUR
AU  - Petrović, Predrag
AU  - Goberna Ferrón, Sara
AU  - Stanley, George
AU  - Zarić, Snežana D.
AU  - Fox, Thomas
AU  - Brothers, Edward N.
AU  - Sheehan, Stafford W.
AU  - Anastas, Paul T.
AU  - Patzke, Greta R.
AU  - Bloomfield, Aaron J.
AU  - Mooré, René
AU  - Triana, C.A.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3831
AB  - Disordered materials with resilient and soft-templated functional units bear the
potential to fill the pipeline of robust catalysts for renewable energy storage.
However, for novel materials lacking long-range order, the ability to discern
local structure with atomic resolution still pushes the boundaries of current
analytical and modeling approaches. We introduce a two-pillar strategy to
monitor the formation and unravel the structure of the first disordered onedimensional cobalt coordination polymer catalyst, Co-dppeO2. This target
material excels through proven high performance in commercial alkaline
electrolyzers and organic transformations. We demonstrate that the key architecture behind this activity is the unconventional embedding of hydrated
{H2O-Co2(OH)2-OH2} edge-site motifs, nested into a flexible organic matrix of
highly oxidized and bridging hydrophobic dppeO2 ligands. Our combination
of in situ spectroscopy and computational modeling of X-ray scattering and
absorption spectra, backed with complementary experimental techniques,
holds the key to understanding the atomic-range structure of important
disordered materials.
PB  - Cell Press
T2  - Matter
T1  - Soft Templating and Disorder in an Applied 1D
Cobalt Coordination Polymer Electrocatalyst
VL  - 1
IS  - 5
SP  - 1354
EP  - 1369
DO  - 10.1016/j.matt.2019.06.021
ER  - 

@article{
author = "Petrović, Predrag and Goberna Ferrón, Sara and Stanley, George and Zarić, Snežana D. and Fox, Thomas and Brothers, Edward N. and Sheehan, Stafford W. and Anastas, Paul T. and Patzke, Greta R. and Bloomfield, Aaron J. and Mooré, René and Triana, C.A.",
year = "2019",
abstract = "Disordered materials with resilient and soft-templated functional units bear the
potential to fill the pipeline of robust catalysts for renewable energy storage.
However, for novel materials lacking long-range order, the ability to discern
local structure with atomic resolution still pushes the boundaries of current
analytical and modeling approaches. We introduce a two-pillar strategy to
monitor the formation and unravel the structure of the first disordered onedimensional cobalt coordination polymer catalyst, Co-dppeO2. This target
material excels through proven high performance in commercial alkaline
electrolyzers and organic transformations. We demonstrate that the key architecture behind this activity is the unconventional embedding of hydrated
{H2O-Co2(OH)2-OH2} edge-site motifs, nested into a flexible organic matrix of
highly oxidized and bridging hydrophobic dppeO2 ligands. Our combination
of in situ spectroscopy and computational modeling of X-ray scattering and
absorption spectra, backed with complementary experimental techniques,
holds the key to understanding the atomic-range structure of important
disordered materials.",
publisher = "Cell Press",
journal = "Matter",
title = "Soft Templating and Disorder in an Applied 1D
Cobalt Coordination Polymer Electrocatalyst",
volume = "1",
number = "5",
pages = "1354-1369",
doi = "10.1016/j.matt.2019.06.021"
}

Petrović, P., Goberna Ferrón, S., Stanley, G., Zarić, S. D., Fox, T., Brothers, E. N., Sheehan, S. W., Anastas, P. T., Patzke, G. R., Bloomfield, A. J., Mooré, R.,& Triana, C.A.. (2019). Soft Templating and Disorder in an Applied 1D
Cobalt Coordination Polymer Electrocatalyst. in Matter
Cell Press., 1(5), 1354-1369.
https://doi.org/10.1016/j.matt.2019.06.021

Petrović P, Goberna Ferrón S, Stanley G, Zarić SD, Fox T, Brothers EN, Sheehan SW, Anastas PT, Patzke GR, Bloomfield AJ, Mooré R, Triana C. Soft Templating and Disorder in an Applied 1D
Cobalt Coordination Polymer Electrocatalyst. in Matter. 2019;1(5):1354-1369.
doi:10.1016/j.matt.2019.06.021 .

Petrović, Predrag, Goberna Ferrón, Sara, Stanley, George, Zarić, Snežana D., Fox, Thomas, Brothers, Edward N., Sheehan, Stafford W., Anastas, Paul T., Patzke, Greta R., Bloomfield, Aaron J., Mooré, René, Triana, C.A., "Soft Templating and Disorder in an Applied 1D
Cobalt Coordination Polymer Electrocatalyst" in Matter, 1, no. 5 (2019):1354-1369,
https://doi.org/10.1016/j.matt.2019.06.021 . .

TY  - JOUR
AU  - Triana, Carlos A.
AU  - Moré, René
AU  - Bloomfield, Aaron J.
AU  - Petrović, Predrag
AU  - Goberna Ferron, Sara
AU  - Stanley, George
AU  - Zarić, Snežana D.
AU  - Fox, Thomas
AU  - Brothers, Edward N.
AU  - Sheehan, Stafford W.
AU  - Anastas, Paul T.
AU  - Patzke, Greta R.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3935
AB  - Disordered materials with resilient and soft-templated functional units bear thepotential to fill the pipeline of robust catalysts for renewable energy storage.However,  for  novel materials lacking  long-range order, the ability to  discernlocal  structure  with  atomic  resolution  still  pushes  the  boundaries  of  currentanalytical  and  modeling  approaches.  We  introduce  a  two-pillar  strategy  tomonitor  the  formation  and  unravel  the  structure  of  the  first  disordered  one-dimensional  cobalt  coordination  polymer  catalyst,  Co-dppeO2.Thistargetmaterial  excels  through   proven   high   performance   in   commercial  alkalineelectrolyzers and organic transformations. We demonstrate that the key archi-tecture  behind  this  activity  is  the  unconventional  embedding  of  hydrated{H2O-Co2(OH)2-OH2} edge-site motifs, nested into a flexible organic matrix ofhighly  oxidized  and  bridging  hydrophobic  dppeO2ligands.  Our  combinationofin  situspectroscopy  and  computational  modeling  of  X-ray  scattering  andabsorption  spectra,  backed  with  complementary  experimental  techniques,holds  the  key  to  understanding  the  atomic-range  structure  of  importantdisordered materials.
PB  - Cell Press
T2  - Matter
T1  - Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst
VL  - 1
IS  - 5
SP  - 1354
EP  - 1369
DO  - 10.1016/j.matt.2019.06.021
ER  - 

@article{
author = "Triana, Carlos A. and Moré, René and Bloomfield, Aaron J. and Petrović, Predrag and Goberna Ferron, Sara and Stanley, George and Zarić, Snežana D. and Fox, Thomas and Brothers, Edward N. and Sheehan, Stafford W. and Anastas, Paul T. and Patzke, Greta R.",
year = "2019",
abstract = "Disordered materials with resilient and soft-templated functional units bear thepotential to fill the pipeline of robust catalysts for renewable energy storage.However,  for  novel materials lacking  long-range order, the ability to  discernlocal  structure  with  atomic  resolution  still  pushes  the  boundaries  of  currentanalytical  and  modeling  approaches.  We  introduce  a  two-pillar  strategy  tomonitor  the  formation  and  unravel  the  structure  of  the  first  disordered  one-dimensional  cobalt  coordination  polymer  catalyst,  Co-dppeO2.Thistargetmaterial  excels  through   proven   high   performance   in   commercial  alkalineelectrolyzers and organic transformations. We demonstrate that the key archi-tecture  behind  this  activity  is  the  unconventional  embedding  of  hydrated{H2O-Co2(OH)2-OH2} edge-site motifs, nested into a flexible organic matrix ofhighly  oxidized  and  bridging  hydrophobic  dppeO2ligands.  Our  combinationofin  situspectroscopy  and  computational  modeling  of  X-ray  scattering  andabsorption  spectra,  backed  with  complementary  experimental  techniques,holds  the  key  to  understanding  the  atomic-range  structure  of  importantdisordered materials.",
publisher = "Cell Press",
journal = "Matter",
title = "Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst",
volume = "1",
number = "5",
pages = "1354-1369",
doi = "10.1016/j.matt.2019.06.021"
}

Triana, C. A., Moré, R., Bloomfield, A. J., Petrović, P., Goberna Ferron, S., Stanley, G., Zarić, S. D., Fox, T., Brothers, E. N., Sheehan, S. W., Anastas, P. T.,& Patzke, G. R.. (2019). Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst. in Matter
Cell Press., 1(5), 1354-1369.
https://doi.org/10.1016/j.matt.2019.06.021

Triana CA, Moré R, Bloomfield AJ, Petrović P, Goberna Ferron S, Stanley G, Zarić SD, Fox T, Brothers EN, Sheehan SW, Anastas PT, Patzke GR. Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst. in Matter. 2019;1(5):1354-1369.
doi:10.1016/j.matt.2019.06.021 .

Triana, Carlos A., Moré, René, Bloomfield, Aaron J., Petrović, Predrag, Goberna Ferron, Sara, Stanley, George, Zarić, Snežana D., Fox, Thomas, Brothers, Edward N., Sheehan, Stafford W., Anastas, Paul T., Patzke, Greta R., "Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst" in Matter, 1, no. 5 (2019):1354-1369,
https://doi.org/10.1016/j.matt.2019.06.021 . .

TY  - DATA
AU  - Božić, Aleksandra R.
AU  - Bjelogrlić, Snežana K.
AU  - Novaković, Irena T.
AU  - Filipović, Nenad R.
AU  - Petrović, Predrag
AU  - Marinković, Aleksandar
AU  - Todorović, Tamara
AU  - Cvijetić, Ilija
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3103
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - CHEMISTRYSELECT
T1  - Supplementary data for the article: Božić, A. R.; Bjelogrlić, S. K.; Novaković, I. T.; Filipović, N. R.; Petrović, P. M.; Marinković, A. D.; Todorović, T. R.; Cvijetić, I. N. Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. ChemistrySelect 2018, 3 (7), 2215–2221. https://doi.org/10.1002/slct.201702691
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3103
ER  - 

@misc{
author = "Božić, Aleksandra R. and Bjelogrlić, Snežana K. and Novaković, Irena T. and Filipović, Nenad R. and Petrović, Predrag and Marinković, Aleksandar and Todorović, Tamara and Cvijetić, Ilija",
year = "2018",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "CHEMISTRYSELECT",
title = "Supplementary data for the article: Božić, A. R.; Bjelogrlić, S. K.; Novaković, I. T.; Filipović, N. R.; Petrović, P. M.; Marinković, A. D.; Todorović, T. R.; Cvijetić, I. N. Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. ChemistrySelect 2018, 3 (7), 2215–2221. https://doi.org/10.1002/slct.201702691",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3103"
}

Božić, A. R., Bjelogrlić, S. K., Novaković, I. T., Filipović, N. R., Petrović, P., Marinković, A., Todorović, T.,& Cvijetić, I.. (2018). Supplementary data for the article: Božić, A. R.; Bjelogrlić, S. K.; Novaković, I. T.; Filipović, N. R.; Petrović, P. M.; Marinković, A. D.; Todorović, T. R.; Cvijetić, I. N. Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. ChemistrySelect 2018, 3 (7), 2215–2221. https://doi.org/10.1002/slct.201702691. in CHEMISTRYSELECT
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3103

Božić AR, Bjelogrlić SK, Novaković IT, Filipović NR, Petrović P, Marinković A, Todorović T, Cvijetić I. Supplementary data for the article: Božić, A. R.; Bjelogrlić, S. K.; Novaković, I. T.; Filipović, N. R.; Petrović, P. M.; Marinković, A. D.; Todorović, T. R.; Cvijetić, I. N. Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. ChemistrySelect 2018, 3 (7), 2215–2221. https://doi.org/10.1002/slct.201702691. in CHEMISTRYSELECT. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3103 .

Božić, Aleksandra R., Bjelogrlić, Snežana K., Novaković, Irena T., Filipović, Nenad R., Petrović, Predrag, Marinković, Aleksandar, Todorović, Tamara, Cvijetić, Ilija, "Supplementary data for the article: Božić, A. R.; Bjelogrlić, S. K.; Novaković, I. T.; Filipović, N. R.; Petrović, P. M.; Marinković, A. D.; Todorović, T. R.; Cvijetić, I. N. Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. ChemistrySelect 2018, 3 (7), 2215–2221. https://doi.org/10.1002/slct.201702691" in CHEMISTRYSELECT (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3103 .

TY  - JOUR
AU  - Božić, Aleksandra R.
AU  - Bjelogrlić, Snežana K.
AU  - Novaković, Irena T.
AU  - Filipović, Nenad R.
AU  - Petrović, Predrag
AU  - Marinković, Aleksandar
AU  - Todorović, Tamara
AU  - Cvijetić, Ilija
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2094
AB  - Due to the rise of microbial strains resistant to conventional therapies, there is an urgent need for finding the new antimicrobial chemotypes. Heterocyclic compounds such as thiocarbohydrazones (TCHs) are able to interact with many metalloenzymes essential for microbes, while sulfur atom increases lipophilicity which is generally positively correlated with potency. In this paper, we report antibacterial and antifungal activity of twenty-two TCHs toward eight bacterial and three fungal strains. Furthermore, three alignment independent 3D QSAR models based on descriptors derived from molecular interaction fields (MIFs) are developed in order to rationalize structure-activity relationships for activities of TCHs toward S. aureus, P. aeruginosa and C. albicans. Several structural fragments important for biological activity are recognized in each model, and structural modifications which could lead to increased potency are suggested. Designed structures will be synthesized accordingly and tested toward the same microbial strains in order to obtain more potent derivatives.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - CHEMISTRYSELECT
T1  - Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models
VL  - 3
IS  - 7
SP  - 2215
EP  - 2221
DO  - 10.1002/slct.201702691
ER  - 

@article{
author = "Božić, Aleksandra R. and Bjelogrlić, Snežana K. and Novaković, Irena T. and Filipović, Nenad R. and Petrović, Predrag and Marinković, Aleksandar and Todorović, Tamara and Cvijetić, Ilija",
year = "2018",
abstract = "Due to the rise of microbial strains resistant to conventional therapies, there is an urgent need for finding the new antimicrobial chemotypes. Heterocyclic compounds such as thiocarbohydrazones (TCHs) are able to interact with many metalloenzymes essential for microbes, while sulfur atom increases lipophilicity which is generally positively correlated with potency. In this paper, we report antibacterial and antifungal activity of twenty-two TCHs toward eight bacterial and three fungal strains. Furthermore, three alignment independent 3D QSAR models based on descriptors derived from molecular interaction fields (MIFs) are developed in order to rationalize structure-activity relationships for activities of TCHs toward S. aureus, P. aeruginosa and C. albicans. Several structural fragments important for biological activity are recognized in each model, and structural modifications which could lead to increased potency are suggested. Designed structures will be synthesized accordingly and tested toward the same microbial strains in order to obtain more potent derivatives.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "CHEMISTRYSELECT",
title = "Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models",
volume = "3",
number = "7",
pages = "2215-2221",
doi = "10.1002/slct.201702691"
}

Božić, A. R., Bjelogrlić, S. K., Novaković, I. T., Filipović, N. R., Petrović, P., Marinković, A., Todorović, T.,& Cvijetić, I.. (2018). Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. in CHEMISTRYSELECT
Wiley-V C H Verlag Gmbh, Weinheim., 3(7), 2215-2221.
https://doi.org/10.1002/slct.201702691

Božić AR, Bjelogrlić SK, Novaković IT, Filipović NR, Petrović P, Marinković A, Todorović T, Cvijetić I. Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models. in CHEMISTRYSELECT. 2018;3(7):2215-2221.
doi:10.1002/slct.201702691 .

Božić, Aleksandra R., Bjelogrlić, Snežana K., Novaković, Irena T., Filipović, Nenad R., Petrović, Predrag, Marinković, Aleksandar, Todorović, Tamara, Cvijetić, Ilija, "Antimicrobial Activity of Thiocarbohydrazones: Experimental Studies and Alignment-Independent 3D QSAR Models" in CHEMISTRYSELECT, 3, no. 7 (2018):2215-2221,
https://doi.org/10.1002/slct.201702691 . .

TY  - JOUR
AU  - Božinovski, Dragana M.
AU  - Petrović, Predrag
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2154
AB  - The interaction of amyloid -sheet segments with graphene-flake models is investigated by using DFT calculations. The structure of -sheets of selected amyloid segments is based on crystal structures obtained from the Protein Data Bank. Our study, based on DFT calculations for model systems, indicates that the interaction in amyloid-graphene aggregates can be stronger than the interaction in the respective amyloid-amyloid aggregates. The results also indicate an important specific role of aromatic sidechains in amyloid-graphene interactions. This work confirms recent experimental evidence that graphene and its modifications inhibit the aggregation of -amyloid peptides.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene
VL  - 19
IS  - 10
SP  - 1226
EP  - 1233
DO  - 10.1002/cphc.201700847
ER  - 

@article{
author = "Božinovski, Dragana M. and Petrović, Predrag and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2018",
abstract = "The interaction of amyloid -sheet segments with graphene-flake models is investigated by using DFT calculations. The structure of -sheets of selected amyloid segments is based on crystal structures obtained from the Protein Data Bank. Our study, based on DFT calculations for model systems, indicates that the interaction in amyloid-graphene aggregates can be stronger than the interaction in the respective amyloid-amyloid aggregates. The results also indicate an important specific role of aromatic sidechains in amyloid-graphene interactions. This work confirms recent experimental evidence that graphene and its modifications inhibit the aggregation of -amyloid peptides.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene",
volume = "19",
number = "10",
pages = "1226-1233",
doi = "10.1002/cphc.201700847"
}

Božinovski, D. M., Petrović, P., Belić, M. R.,& Zarić, S. D.. (2018). Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 19(10), 1226-1233.
https://doi.org/10.1002/cphc.201700847

Božinovski DM, Petrović P, Belić MR, Zarić SD. Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene. in Chemphyschem. 2018;19(10):1226-1233.
doi:10.1002/cphc.201700847 .

Božinovski, Dragana M., Petrović, Predrag, Belić, Milivoj R., Zarić, Snežana D., "Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene" in Chemphyschem, 19, no. 10 (2018):1226-1233,
https://doi.org/10.1002/cphc.201700847 . .

TY  - JOUR
AU  - Božinovski, Dragana M.
AU  - Petrović, Predrag
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3226
AB  - The interaction of amyloid -sheet segments with graphene-flake models is investigated by using DFT calculations. The structure of -sheets of selected amyloid segments is based on crystal structures obtained from the Protein Data Bank. Our study, based on DFT calculations for model systems, indicates that the interaction in amyloid-graphene aggregates can be stronger than the interaction in the respective amyloid-amyloid aggregates. The results also indicate an important specific role of aromatic sidechains in amyloid-graphene interactions. This work confirms recent experimental evidence that graphene and its modifications inhibit the aggregation of -amyloid peptides.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene
VL  - 19
IS  - 10
SP  - 1226
EP  - 1233
DO  - 10.1002/cphc.201700847
ER  - 

@article{
author = "Božinovski, Dragana M. and Petrović, Predrag and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2018",
abstract = "The interaction of amyloid -sheet segments with graphene-flake models is investigated by using DFT calculations. The structure of -sheets of selected amyloid segments is based on crystal structures obtained from the Protein Data Bank. Our study, based on DFT calculations for model systems, indicates that the interaction in amyloid-graphene aggregates can be stronger than the interaction in the respective amyloid-amyloid aggregates. The results also indicate an important specific role of aromatic sidechains in amyloid-graphene interactions. This work confirms recent experimental evidence that graphene and its modifications inhibit the aggregation of -amyloid peptides.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene",
volume = "19",
number = "10",
pages = "1226-1233",
doi = "10.1002/cphc.201700847"
}

Božinovski, D. M., Petrović, P., Belić, M. R.,& Zarić, S. D.. (2018). Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim., 19(10), 1226-1233.
https://doi.org/10.1002/cphc.201700847

Božinovski DM, Petrović P, Belić MR, Zarić SD. Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene. in Chemphyschem. 2018;19(10):1226-1233.
doi:10.1002/cphc.201700847 .

Božinovski, Dragana M., Petrović, Predrag, Belić, Milivoj R., Zarić, Snežana D., "Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene" in Chemphyschem, 19, no. 10 (2018):1226-1233,
https://doi.org/10.1002/cphc.201700847 . .

TY  - DATA
AU  - Božinovski, Dragana M.
AU  - Petrović, Predrag
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3227
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemphyschem
T1  - Supplementary data for the article: Božinovski, D. M.; Petrović, P. V.; Belić, M. R.; Zarić, S. D. Insight into the Interactions of Amyloid β-Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids That Interact with Graphene. ChemPhysChem 2018, 19 (10), 1226–1233. https://doi.org/10.1002/cphc.201700847
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3227
ER  - 

@misc{
author = "Božinovski, Dragana M. and Petrović, Predrag and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2018",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemphyschem",
title = "Supplementary data for the article: Božinovski, D. M.; Petrović, P. V.; Belić, M. R.; Zarić, S. D. Insight into the Interactions of Amyloid β-Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids That Interact with Graphene. ChemPhysChem 2018, 19 (10), 1226–1233. https://doi.org/10.1002/cphc.201700847",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3227"
}

Božinovski, D. M., Petrović, P., Belić, M. R.,& Zarić, S. D.. (2018). Supplementary data for the article: Božinovski, D. M.; Petrović, P. V.; Belić, M. R.; Zarić, S. D. Insight into the Interactions of Amyloid β-Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids That Interact with Graphene. ChemPhysChem 2018, 19 (10), 1226–1233. https://doi.org/10.1002/cphc.201700847. in Chemphyschem
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3227

Božinovski DM, Petrović P, Belić MR, Zarić SD. Supplementary data for the article: Božinovski, D. M.; Petrović, P. V.; Belić, M. R.; Zarić, S. D. Insight into the Interactions of Amyloid β-Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids That Interact with Graphene. ChemPhysChem 2018, 19 (10), 1226–1233. https://doi.org/10.1002/cphc.201700847. in Chemphyschem. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3227 .

Božinovski, Dragana M., Petrović, Predrag, Belić, Milivoj R., Zarić, Snežana D., "Supplementary data for the article: Božinovski, D. M.; Petrović, P. V.; Belić, M. R.; Zarić, S. D. Insight into the Interactions of Amyloid β-Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids That Interact with Graphene. ChemPhysChem 2018, 19 (10), 1226–1233. https://doi.org/10.1002/cphc.201700847" in Chemphyschem (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3227 .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3118
AB  - The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids
VL  - 23
IS  - 46
SP  - 11046
EP  - 11053
DO  - 10.1002/chem.201701351
ER  - 

@article{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
abstract = "The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids",
volume = "23",
number = "46",
pages = "11046-11053",
doi = "10.1002/chem.201701351"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(46), 11046-11053.
https://doi.org/10.1002/chem.201701351

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry - A European Journal. 2017;23(46):11046-11053.
doi:10.1002/chem.201701351 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids" in Chemistry - A European Journal, 23, no. 46 (2017):11046-11053,
https://doi.org/10.1002/chem.201701351 . .

TY  - DATA
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3119
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry - A European Journal
T1  - Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3119
ER  - 

@misc{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry - A European Journal",
title = "Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3119"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351. in Chemistry - A European Journal
Wiley-V C H Verlag Gmbh, Weinheim..
https://hdl.handle.net/21.15107/rcub_cherry_3119

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351. in Chemistry - A European Journal. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3119 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Supplementary data for article:   Ninković, D. B.; Malenov, D. P.; Petrović, P. V.; Brothers, E. N.; Niu, S.; Hall, M. B.; Belić, M. R.; Zarić, S. D. Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal 2017, 23 (46), 11046–11053. https://doi.org/10.1002/chem.201701351" in Chemistry - A European Journal (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3119 .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Malenov, Dušan P.
AU  - Petrović, Predrag
AU  - Brothers, Edward N.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Belić, Milivoj R.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2506
AB  - The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry. A European Journal
T1  - Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids
VL  - 23
IS  - 46
SP  - 11046
EP  - 11053
DO  - 10.1002/chem.201701351
ER  - 

@article{
author = "Ninković, Dragan and Malenov, Dušan P. and Petrović, Predrag and Brothers, Edward N. and Niu, Shuqiang and Hall, Michael B. and Belić, Milivoj R. and Zarić, Snežana D.",
year = "2017",
abstract = "The role of aromatic and nonaromatic amino acids in amyloid formation has been elucidated by calculating interaction energies between -sheets in amyloid model systems using density functional theory (B3LYP-D3/6-31G*). The model systems were based on experimental crystal structures of two types of amyloids: (1)with aromatic amino acids, and (2)without aromatic amino acids. Data show that these two types of amyloids have similar interaction energies, supporting experimental findings that aromatic amino acids are not essential for amyloid formation. However, different factors contribute to the stability of these two types of amyloids. In the former, the presence of aromatic amino acids significantly contributes to the strength of interactions between side chains; interactions between aromatic and aliphatic side chains are the strongest, followed by aromatic-aromatic interactions, while aliphatic-aliphatic interactions are the weakest. In the latter, that is, the amyloids without aromatic residues, stability is provided by interactions of aliphatic side chains with the backbone and, in some cases, by hydrogen bonds.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry. A European Journal",
title = "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids",
volume = "23",
number = "46",
pages = "11046-11053",
doi = "10.1002/chem.201701351"
}

Ninković, D., Malenov, D. P., Petrović, P., Brothers, E. N., Niu, S., Hall, M. B., Belić, M. R.,& Zarić, S. D.. (2017). Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry. A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 23(46), 11046-11053.
https://doi.org/10.1002/chem.201701351

Ninković D, Malenov DP, Petrović P, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. in Chemistry. A European Journal. 2017;23(46):11046-11053.
doi:10.1002/chem.201701351 .

Ninković, Dragan, Malenov, Dušan P., Petrović, Predrag, Brothers, Edward N., Niu, Shuqiang, Hall, Michael B., Belić, Milivoj R., Zarić, Snežana D., "Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids" in Chemistry. A European Journal, 23, no. 46 (2017):11046-11053,
https://doi.org/10.1002/chem.201701351 . .

TY  - DATA
AU  - Ninković, Dragan
AU  - Moncho, S.
AU  - Petrović, Predrag
AU  - Zarić, Snežana D.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3228
PB  - ACS Publications
T2  - Inorganic Chemistry
T1  - Supplementary data for the article: Ninković, D. B.; Moncho, S.; Petrović, P. V.; Zarić, S. D.; Hall, M. B.; Brothers, E. N. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry 2017, 56 (15), 9264–9272. https://doi.org/10.1021/acs.inorgchem.7b01340
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3228
ER  - 

@misc{
author = "Ninković, Dragan and Moncho, S. and Petrović, Predrag and Zarić, Snežana D. and Hall, Michael B. and Brothers, Edward N.",
year = "2017",
publisher = "ACS Publications",
journal = "Inorganic Chemistry",
title = "Supplementary data for the article: Ninković, D. B.; Moncho, S.; Petrović, P. V.; Zarić, S. D.; Hall, M. B.; Brothers, E. N. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry 2017, 56 (15), 9264–9272. https://doi.org/10.1021/acs.inorgchem.7b01340",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3228"
}

Ninković, D., Moncho, S., Petrović, P., Zarić, S. D., Hall, M. B.,& Brothers, E. N.. (2017). Supplementary data for the article: Ninković, D. B.; Moncho, S.; Petrović, P. V.; Zarić, S. D.; Hall, M. B.; Brothers, E. N. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry 2017, 56 (15), 9264–9272. https://doi.org/10.1021/acs.inorgchem.7b01340. in Inorganic Chemistry
ACS Publications..
https://hdl.handle.net/21.15107/rcub_cherry_3228

Ninković D, Moncho S, Petrović P, Zarić SD, Hall MB, Brothers EN. Supplementary data for the article: Ninković, D. B.; Moncho, S.; Petrović, P. V.; Zarić, S. D.; Hall, M. B.; Brothers, E. N. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry 2017, 56 (15), 9264–9272. https://doi.org/10.1021/acs.inorgchem.7b01340. in Inorganic Chemistry. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3228 .

Ninković, Dragan, Moncho, S., Petrović, Predrag, Zarić, Snežana D., Hall, Michael B., Brothers, Edward N., "Supplementary data for the article: Ninković, D. B.; Moncho, S.; Petrović, P. V.; Zarić, S. D.; Hall, M. B.; Brothers, E. N. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry 2017, 56 (15), 9264–9272. https://doi.org/10.1021/acs.inorgchem.7b01340" in Inorganic Chemistry (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3228 .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Moncho, S.
AU  - Petrović, Predrag
AU  - Zarić, Snežana D.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/317
AB  - The titanium neopentylidene complex (PNP)Ti=CHtBu(CH2 tBu) (PNP = N[2-PiPr2-4-methylphenyl]2-) is capable of activating both sp2 and sp3 C-H bonds under mild conditions. In addition to methane C-H activation, competition between the initial hydrogen abstraction reaction to form the methane activation product and the tautomerization reaction of this product to form a terminal methylidene was also explored. Several modifications of the PNP and CHtBu ligands were explored to determine the effect of these changes on C-H bond activation. In general, on the one hand, the modifications involving electronic effects have small and inconsistent influence on the stability of the intermediates and products and on the reaction barriers. On the other hand, the use of bulky groups in the ligands favors the methane activation process. By replacing the iPr groups in the PNP ligand with tBu groups, both methane activation and tautomerization reactions become more energetically favorable than in the unmodified complex. On the one hand, the largest acceleration of the methane C-H activation occurs when tBu groups in the phosphine are combined with an extra CH2 linker between the aromatic ring and the phosphine. On the other hand, replacing the nitrogen in the PNP ligand by phosphorus results in lower barriers for the tautomerization reaction and the stabilization of the product of the tautomerization although it remains slightly less stable than product of methane C-H activation. While several ligand modifications related to the electronic effects were examined, it is interesting that most of them did not make a significant change on the barriers for either reaction, indicating a significant resilience of this titanium complex, which could be used to enhance the practical aspects of the complex without a significant loss of its activity.
PB  - ACS Publications
T2  - Inorganic Chemistry
T1  - Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control
VL  - 56
IS  - 15
SP  - 9264
EP  - 9272
DO  - 10.1021/acs.inorgchem.7b01340
ER  - 

@article{
author = "Ninković, Dragan and Moncho, S. and Petrović, Predrag and Zarić, Snežana D. and Hall, Michael B. and Brothers, Edward N.",
year = "2017",
abstract = "The titanium neopentylidene complex (PNP)Ti=CHtBu(CH2 tBu) (PNP = N[2-PiPr2-4-methylphenyl]2-) is capable of activating both sp2 and sp3 C-H bonds under mild conditions. In addition to methane C-H activation, competition between the initial hydrogen abstraction reaction to form the methane activation product and the tautomerization reaction of this product to form a terminal methylidene was also explored. Several modifications of the PNP and CHtBu ligands were explored to determine the effect of these changes on C-H bond activation. In general, on the one hand, the modifications involving electronic effects have small and inconsistent influence on the stability of the intermediates and products and on the reaction barriers. On the other hand, the use of bulky groups in the ligands favors the methane activation process. By replacing the iPr groups in the PNP ligand with tBu groups, both methane activation and tautomerization reactions become more energetically favorable than in the unmodified complex. On the one hand, the largest acceleration of the methane C-H activation occurs when tBu groups in the phosphine are combined with an extra CH2 linker between the aromatic ring and the phosphine. On the other hand, replacing the nitrogen in the PNP ligand by phosphorus results in lower barriers for the tautomerization reaction and the stabilization of the product of the tautomerization although it remains slightly less stable than product of methane C-H activation. While several ligand modifications related to the electronic effects were examined, it is interesting that most of them did not make a significant change on the barriers for either reaction, indicating a significant resilience of this titanium complex, which could be used to enhance the practical aspects of the complex without a significant loss of its activity.",
publisher = "ACS Publications",
journal = "Inorganic Chemistry",
title = "Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control",
volume = "56",
number = "15",
pages = "9264-9272",
doi = "10.1021/acs.inorgchem.7b01340"
}

Ninković, D., Moncho, S., Petrović, P., Zarić, S. D., Hall, M. B.,& Brothers, E. N.. (2017). Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. in Inorganic Chemistry
ACS Publications., 56(15), 9264-9272.
https://doi.org/10.1021/acs.inorgchem.7b01340

Ninković D, Moncho S, Petrović P, Zarić SD, Hall MB, Brothers EN. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. in Inorganic Chemistry. 2017;56(15):9264-9272.
doi:10.1021/acs.inorgchem.7b01340 .

Ninković, Dragan, Moncho, S., Petrović, Predrag, Zarić, Snežana D., Hall, Michael B., Brothers, Edward N., "Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control" in Inorganic Chemistry, 56, no. 15 (2017):9264-9272,
https://doi.org/10.1021/acs.inorgchem.7b01340 . .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Moncho, Salvador
AU  - Petrović, Predrag
AU  - Zarić, Snežana D.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2281
AB  - The titanium neopentylidene complex (PNP)Ti=(CHBu)-Bu-t((CH2Bu)-Bu-t), PNP=N[2-(PPr2)-Pr-i-4-methylphenyl](2)(-), can activate both sp(2) and sp(3) C-H bonds under mild conditions. In this work, we studied the reaction mechanism of this complex with benzene and methane using modern density functional theory, specifically the B97XD functional which contains long-range exchange and dispersion corrections. The mechanism of the reaction is similar to that computed previously in the literature, but we describe a new conformer that is both more stable and kinetically more reactive. The four-step mechanism is very similar for both benzene and methane. However, the highest energy barriers differ; for methane, it is the last step, which elucidates the inertness of that reactant. In addition, the hydrogen exchange between alkyl and alkylidene ligands in methane's product was studied by two different mechanisms: tautomerization to form (PNP)(TiCHBu)-Bu-t(=CH2) and reverse C-H activation to form (PNP)(TiCBu)-Bu-t(CH3). The feasibility of the tautomerization, through a preliminary, accessible isomerization, suggests that these systems can be used to explore the reactivity of terminal methylidenes. Finally, methodological considerations are also discussed, as the importance of including the dispersion in the density functionals was determined by comparing several functionals. This comparison has shown that the dispersion is critical for accurate modeling, especially in the stability of the unsaturated intermediate; this has been neglected in previous studies. [GRAPHICS] .
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Carbon-hydrogen bond activation by a titanium neopentylidene complex
VL  - 69
IS  - 11-13
SP  - 1759
EP  - 1768
DO  - 10.1080/00958972.2016.1172701
ER  - 

@article{
author = "Ninković, Dragan and Moncho, Salvador and Petrović, Predrag and Zarić, Snežana D. and Hall, Michael B. and Brothers, Edward N.",
year = "2016",
abstract = "The titanium neopentylidene complex (PNP)Ti=(CHBu)-Bu-t((CH2Bu)-Bu-t), PNP=N[2-(PPr2)-Pr-i-4-methylphenyl](2)(-), can activate both sp(2) and sp(3) C-H bonds under mild conditions. In this work, we studied the reaction mechanism of this complex with benzene and methane using modern density functional theory, specifically the B97XD functional which contains long-range exchange and dispersion corrections. The mechanism of the reaction is similar to that computed previously in the literature, but we describe a new conformer that is both more stable and kinetically more reactive. The four-step mechanism is very similar for both benzene and methane. However, the highest energy barriers differ; for methane, it is the last step, which elucidates the inertness of that reactant. In addition, the hydrogen exchange between alkyl and alkylidene ligands in methane's product was studied by two different mechanisms: tautomerization to form (PNP)(TiCHBu)-Bu-t(=CH2) and reverse C-H activation to form (PNP)(TiCBu)-Bu-t(CH3). The feasibility of the tautomerization, through a preliminary, accessible isomerization, suggests that these systems can be used to explore the reactivity of terminal methylidenes. Finally, methodological considerations are also discussed, as the importance of including the dispersion in the density functionals was determined by comparing several functionals. This comparison has shown that the dispersion is critical for accurate modeling, especially in the stability of the unsaturated intermediate; this has been neglected in previous studies. [GRAPHICS] .",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Carbon-hydrogen bond activation by a titanium neopentylidene complex",
volume = "69",
number = "11-13",
pages = "1759-1768",
doi = "10.1080/00958972.2016.1172701"
}

Ninković, D., Moncho, S., Petrović, P., Zarić, S. D., Hall, M. B.,& Brothers, E. N.. (2016). Carbon-hydrogen bond activation by a titanium neopentylidene complex. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 69(11-13), 1759-1768.
https://doi.org/10.1080/00958972.2016.1172701

Ninković D, Moncho S, Petrović P, Zarić SD, Hall MB, Brothers EN. Carbon-hydrogen bond activation by a titanium neopentylidene complex. in Journal of Coordination Chemistry. 2016;69(11-13):1759-1768.
doi:10.1080/00958972.2016.1172701 .

Ninković, Dragan, Moncho, Salvador, Petrović, Predrag, Zarić, Snežana D., Hall, Michael B., Brothers, Edward N., "Carbon-hydrogen bond activation by a titanium neopentylidene complex" in Journal of Coordination Chemistry, 69, no. 11-13 (2016):1759-1768,
https://doi.org/10.1080/00958972.2016.1172701 . .

TY  - JOUR
AU  - Sredojević, Dušan N.
AU  - Petrović, Predrag
AU  - Janjić, Goran V.
AU  - Brothers, Edward N.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2037
AB  - The strength of the stacking interactions in the bipy complexes of nickel, palladium, and platinum, [M(CN)(2)bipy](2) (M=Ni, Pd, Pt), was calculated using the omega B97xD/def2-TZVP method. The results show that for all considered geometries, interactions are the strongest for platinum, and weakest for nickel complexes, as a result of higher dispersion contributions of platinum over the palladium and nickel complexes. It was also shown that strength of interactions considerably rises with an increase of the stacking overlap area. As a consequence of the favorable electrostatic term, the strength of interactions also rises when metal atom and cyano ligands are involved in the overlap with bipy ligand. The strongest interaction was calculated in the platinum complex, for the geometry that has overlap of metal and cyano ligands with bipy ligand with an energy of -39.80 kcal mol(-1). The energies for similar geometries of palladiumand nickel complexes are -34.60 and -32.45 kcal mol(-1). These energies, remarkably, exceed the strength of the stacking interactions between organic aromatic molecules. These results can be of importance in all systems with stacking interactions, from materials to biomolecules.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions
VL  - 22
IS  - 1
DO  - 10.1007/s00894-015-2888-6
ER  - 

@article{
author = "Sredojević, Dušan N. and Petrović, Predrag and Janjić, Goran V. and Brothers, Edward N. and Hall, Michael B. and Zarić, Snežana D.",
year = "2016",
abstract = "The strength of the stacking interactions in the bipy complexes of nickel, palladium, and platinum, [M(CN)(2)bipy](2) (M=Ni, Pd, Pt), was calculated using the omega B97xD/def2-TZVP method. The results show that for all considered geometries, interactions are the strongest for platinum, and weakest for nickel complexes, as a result of higher dispersion contributions of platinum over the palladium and nickel complexes. It was also shown that strength of interactions considerably rises with an increase of the stacking overlap area. As a consequence of the favorable electrostatic term, the strength of interactions also rises when metal atom and cyano ligands are involved in the overlap with bipy ligand. The strongest interaction was calculated in the platinum complex, for the geometry that has overlap of metal and cyano ligands with bipy ligand with an energy of -39.80 kcal mol(-1). The energies for similar geometries of palladiumand nickel complexes are -34.60 and -32.45 kcal mol(-1). These energies, remarkably, exceed the strength of the stacking interactions between organic aromatic molecules. These results can be of importance in all systems with stacking interactions, from materials to biomolecules.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions",
volume = "22",
number = "1",
doi = "10.1007/s00894-015-2888-6"
}

Sredojević, D. N., Petrović, P., Janjić, G. V., Brothers, E. N., Hall, M. B.,& Zarić, S. D.. (2016). The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. in Journal of Molecular Modeling
Springer, New York., 22(1).
https://doi.org/10.1007/s00894-015-2888-6

Sredojević DN, Petrović P, Janjić GV, Brothers EN, Hall MB, Zarić SD. The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. in Journal of Molecular Modeling. 2016;22(1).
doi:10.1007/s00894-015-2888-6 .

Sredojević, Dušan N., Petrović, Predrag, Janjić, Goran V., Brothers, Edward N., Hall, Michael B., Zarić, Snežana D., "The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions" in Journal of Molecular Modeling, 22, no. 1 (2016),
https://doi.org/10.1007/s00894-015-2888-6 . .