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  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3946
AB  - High-level ab initio calculations show that the most stable stacking for benzene-cyclohexane is 17% stronger than that for benzene-benzene. However, as these systems are displaced horizontally the benzene-benzene attraction retains its strength. At a displacement of 5.0 Å, the benzene-benzene attraction is still ∼70% of its maximum strength, while benzene-cyclohexane attraction has fallen to ∼40% of its maximum strength. Alternatively, the radius of attraction (>2.0 kcal/mol) for benzene-benzene is 250% larger than that for benzene-cyclohexane. Thus, at relatively large distances aromatic rings can recognize each other, a phenomenon that helps explain their importance in protein folding and supramolecular structures.
PB  - American Chemical Society
T2  - ACS Central Science
T1  - What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement
VL  - 6
IS  - 3
SP  - 420
EP  - 425
DO  - 10.1021/acscentsci.0c00005
ER  - 

@article{
author = "Ninković, Dragan and Blagojević Filipović, Jelena P. and Hall, Michael B. and Brothers, Edward N. and Zarić, Snežana D.",
year = "2020",
abstract = "High-level ab initio calculations show that the most stable stacking for benzene-cyclohexane is 17% stronger than that for benzene-benzene. However, as these systems are displaced horizontally the benzene-benzene attraction retains its strength. At a displacement of 5.0 Å, the benzene-benzene attraction is still ∼70% of its maximum strength, while benzene-cyclohexane attraction has fallen to ∼40% of its maximum strength. Alternatively, the radius of attraction (>2.0 kcal/mol) for benzene-benzene is 250% larger than that for benzene-cyclohexane. Thus, at relatively large distances aromatic rings can recognize each other, a phenomenon that helps explain their importance in protein folding and supramolecular structures.",
publisher = "American Chemical Society",
journal = "ACS Central Science",
title = "What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement",
volume = "6",
number = "3",
pages = "420-425",
doi = "10.1021/acscentsci.0c00005"
}

Ninković, D., Blagojević Filipović, J. P., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2020). What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. in ACS Central Science
American Chemical Society., 6(3), 420-425.
https://doi.org/10.1021/acscentsci.0c00005

Ninković D, Blagojević Filipović JP, Hall MB, Brothers EN, Zarić SD. What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. in ACS Central Science. 2020;6(3):420-425.
doi:10.1021/acscentsci.0c00005 .

Ninković, Dragan, Blagojević Filipović, Jelena P., Hall, Michael B., Brothers, Edward N., Zarić, Snežana D., "What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement" in ACS Central Science, 6, no. 3 (2020):420-425,
https://doi.org/10.1021/acscentsci.0c00005 . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Veljković, Dušan Ž.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2822
AB  - Chelate-aryl and chelate-chelate stacking interactions of nickel bis(dithiolene) were studied at the CCSD(T)/CBS and DFT levels. The strongest chelate-aryl stacking interaction between nickel bis(dithiolene) and benzene has a CCSD(T)/CBS stacking energy of -5.60 kcal mol-1. The strongest chelate-chelate stacking interactions between two nickel bis(dithiolenes) has a CCSD(T)/CBS stacking energy of -10.34 kcal mol-1. The most stable chelate-aryl stacking has the benzene center above the nickel atom, while the most stable chelate-chelate dithiolene stacking has the chelate center above the nickel atom. Comparison of chelate-aryl stacking interactions of dithiolene and acac-type nickel chelate shows similar strength. However, chelate-chelate stacking is stronger for dithiolene nickel chelate than for acac-type nickel chelate, which has a CCSD(T)/CBS interaction energy of -9.50 kcal mol-1. © 2018 the Owner Societies.
T2  - Physical Chemistry Chemical Physics
T1  - Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)
VL  - 21
IS  - 3
SP  - 1198
EP  - 1206
DO  - 10.1039/c8cp06312e
ER  - 

@article{
author = "Malenov, Dušan P. and Veljković, Dušan Ž. and Hall, Michael B. and Brothers, Edward N. and Zarić, Snežana D.",
year = "2019",
abstract = "Chelate-aryl and chelate-chelate stacking interactions of nickel bis(dithiolene) were studied at the CCSD(T)/CBS and DFT levels. The strongest chelate-aryl stacking interaction between nickel bis(dithiolene) and benzene has a CCSD(T)/CBS stacking energy of -5.60 kcal mol-1. The strongest chelate-chelate stacking interactions between two nickel bis(dithiolenes) has a CCSD(T)/CBS stacking energy of -10.34 kcal mol-1. The most stable chelate-aryl stacking has the benzene center above the nickel atom, while the most stable chelate-chelate dithiolene stacking has the chelate center above the nickel atom. Comparison of chelate-aryl stacking interactions of dithiolene and acac-type nickel chelate shows similar strength. However, chelate-chelate stacking is stronger for dithiolene nickel chelate than for acac-type nickel chelate, which has a CCSD(T)/CBS interaction energy of -9.50 kcal mol-1. © 2018 the Owner Societies.",
journal = "Physical Chemistry Chemical Physics",
title = "Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)",
volume = "21",
number = "3",
pages = "1198-1206",
doi = "10.1039/c8cp06312e"
}

Malenov, D. P., Veljković, D. Ž., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2019). Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene). in Physical Chemistry Chemical Physics, 21(3), 1198-1206.
https://doi.org/10.1039/c8cp06312e

Malenov DP, Veljković DŽ, Hall MB, Brothers EN, Zarić SD. Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene). in Physical Chemistry Chemical Physics. 2019;21(3):1198-1206.
doi:10.1039/c8cp06312e .

Malenov, Dušan P., Veljković, Dušan Ž., Hall, Michael B., Brothers, Edward N., Zarić, Snežana D., "Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)" in Physical Chemistry Chemical Physics, 21, no. 3 (2019):1198-1206,
https://doi.org/10.1039/c8cp06312e . .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Veljković, Dušan Ž.
AU  - Hall, Michael B.
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2927
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Malenov, D. P.; Veljković, D. Ž.; Hall, M. B.; Brothers, E. N.; Zarić, S. Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene). Physical Chemistry Chemical Physics 2019, 21 (3), 1198–1206. https://doi.org/10.1039/c8cp06312e
UR  - https://hdl.handle.net/21.15107/rcub_cherry_2927
ER  - 

@misc{
author = "Malenov, Dušan P. and Veljković, Dušan Ž. and Hall, Michael B. and Brothers, Edward N. and Zarić, Snežana D.",
year = "2019",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Malenov, D. P.; Veljković, D. Ž.; Hall, M. B.; Brothers, E. N.; Zarić, S. Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene). Physical Chemistry Chemical Physics 2019, 21 (3), 1198–1206. https://doi.org/10.1039/c8cp06312e",
url = "https://hdl.handle.net/21.15107/rcub_cherry_2927"
}

Malenov, D. P., Veljković, D. Ž., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2019). Supplementary data for the article: Malenov, D. P.; Veljković, D. Ž.; Hall, M. B.; Brothers, E. N.; Zarić, S. Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene). Physical Chemistry Chemical Physics 2019, 21 (3), 1198–1206. https://doi.org/10.1039/c8cp06312e. in Physical Chemistry Chemical Physics.
https://hdl.handle.net/21.15107/rcub_cherry_2927

Malenov DP, Veljković DŽ, Hall MB, Brothers EN, Zarić SD. Supplementary data for the article: Malenov, D. P.; Veljković, D. Ž.; Hall, M. B.; Brothers, E. N.; Zarić, S. Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene). Physical Chemistry Chemical Physics 2019, 21 (3), 1198–1206. https://doi.org/10.1039/c8cp06312e. in Physical Chemistry Chemical Physics. 2019;.
https://hdl.handle.net/21.15107/rcub_cherry_2927 .

Malenov, Dušan P., Veljković, Dušan Ž., Hall, Michael B., Brothers, Edward N., Zarić, Snežana D., "Supplementary data for the article: Malenov, D. P.; Veljković, D. Ž.; Hall, M. B.; Brothers, E. N.; Zarić, S. Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene). Physical Chemistry Chemical Physics 2019, 21 (3), 1198–1206. https://doi.org/10.1039/c8cp06312e" in Physical Chemistry Chemical Physics (2019),
https://hdl.handle.net/21.15107/rcub_cherry_2927 .

TY  - JOUR
AU  - Gandra, Upendar Reddy
AU  - Sinopoli, Alessandro
AU  - Moncho, Salvador
AU  - Nanda Kumar, Manjula
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
AU  - Sohail, Muhammad
AU  - Al-Meer, Saeed
AU  - Brothers, Edward N.
AU  - Mazloum, Nayef A.
AU  - Al-Hashimi, Mohammed
AU  - Bazzi, Hassan S.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3636
AB  - Carbon monoxide (CO) is an important biological gasotransmitter in living cells. Precise spatial and temporal control over release of CO is a major requirement for clinical application. To date, the most reported carbon monoxide releasing materials use expensive fabrication methods and require harmful and poorly designed tissue-penetrating UV irradiation to initiate the CO release precisely at infected sites. Herein, we report the first example of utilizing a green light-responsive CO-releasing polymer P synthesized via ring-opening metathesis polymerization. Both monomer M and polymer P were very stable under dark conditions and CO release was effectively triggered using minimal power and low energy wavelength irradiation (550 nm, ≤28 mW). Time-dependent density functional theory (TD-DFT) calculations were carried out to simulate the electronic transition and insight into the nature of the excitations for both L and M. TD-DFT calculations indicate that the absorption peak of M is mainly due to the excitation of the seventh singlet excited state, S7. Furthermore, stretchable materials using polytetrafluoroethylene (PTFE) strips based on P were fabricated to afford P-PTFE, which can be used as a simple, inexpensive, and portable CO storage bandage. Insignificant cytotoxicity as well as cell permeability was found for M and P against human embryonic kidney cells.
PB  - American Chemical Society
T2  - ACS Applied Materials and Interfaces
T1  - Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization
VL  - 11
IS  - 37
SP  - 34376
EP  - 34384
DO  - 10.1021/acsami.9b12628
ER  - 

@article{
author = "Gandra, Upendar Reddy and Sinopoli, Alessandro and Moncho, Salvador and Nanda Kumar, Manjula and Ninković, Dragan and Zarić, Snežana D. and Sohail, Muhammad and Al-Meer, Saeed and Brothers, Edward N. and Mazloum, Nayef A. and Al-Hashimi, Mohammed and Bazzi, Hassan S.",
year = "2019",
abstract = "Carbon monoxide (CO) is an important biological gasotransmitter in living cells. Precise spatial and temporal control over release of CO is a major requirement for clinical application. To date, the most reported carbon monoxide releasing materials use expensive fabrication methods and require harmful and poorly designed tissue-penetrating UV irradiation to initiate the CO release precisely at infected sites. Herein, we report the first example of utilizing a green light-responsive CO-releasing polymer P synthesized via ring-opening metathesis polymerization. Both monomer M and polymer P were very stable under dark conditions and CO release was effectively triggered using minimal power and low energy wavelength irradiation (550 nm, ≤28 mW). Time-dependent density functional theory (TD-DFT) calculations were carried out to simulate the electronic transition and insight into the nature of the excitations for both L and M. TD-DFT calculations indicate that the absorption peak of M is mainly due to the excitation of the seventh singlet excited state, S7. Furthermore, stretchable materials using polytetrafluoroethylene (PTFE) strips based on P were fabricated to afford P-PTFE, which can be used as a simple, inexpensive, and portable CO storage bandage. Insignificant cytotoxicity as well as cell permeability was found for M and P against human embryonic kidney cells.",
publisher = "American Chemical Society",
journal = "ACS Applied Materials and Interfaces",
title = "Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization",
volume = "11",
number = "37",
pages = "34376-34384",
doi = "10.1021/acsami.9b12628"
}

Gandra, U. R., Sinopoli, A., Moncho, S., Nanda Kumar, M., Ninković, D., Zarić, S. D., Sohail, M., Al-Meer, S., Brothers, E. N., Mazloum, N. A., Al-Hashimi, M.,& Bazzi, H. S.. (2019). Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization. in ACS Applied Materials and Interfaces
American Chemical Society., 11(37), 34376-34384.
https://doi.org/10.1021/acsami.9b12628

Gandra UR, Sinopoli A, Moncho S, Nanda Kumar M, Ninković D, Zarić SD, Sohail M, Al-Meer S, Brothers EN, Mazloum NA, Al-Hashimi M, Bazzi HS. Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization. in ACS Applied Materials and Interfaces. 2019;11(37):34376-34384.
doi:10.1021/acsami.9b12628 .

Gandra, Upendar Reddy, Sinopoli, Alessandro, Moncho, Salvador, Nanda Kumar, Manjula, Ninković, Dragan, Zarić, Snežana D., Sohail, Muhammad, Al-Meer, Saeed, Brothers, Edward N., Mazloum, Nayef A., Al-Hashimi, Mohammed, Bazzi, Hassan S., "Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization" in ACS Applied Materials and Interfaces, 11, no. 37 (2019):34376-34384,
https://doi.org/10.1021/acsami.9b12628 . .

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  - JOUR
AU  - Guan, Jia
AU  - Wriglesworth, Alisdair
AU  - Sun, Xue Zhong
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
AU  - Evans, Meagan E.
AU  - Jones, William D.
AU  - Towrie, Michael
AU  - Hall, Michael B.
AU  - George, Michael W.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2893
AB  - Carbon-hydrogen bond activation of alkanes by Tp'Rh(CNR) (Tp' = Tp = trispyrazolylborate or Tp* = tris(3,5- dimethylpyrazolyl)borate) were followed by time-resolved infrared spectroscopy (TRIR) in the upsilon(CNR) and upsilon(B-H) spectral regions on Tp*Rh(CNCH2CMe3), and their reaction mechanisms were modeled by density functional theory (DFT) on TpRh(CNMe). The major intermediate species were: kappa(3)-eta(1)-alkane complex (1); kappa(2)-kappa(2)-alkane complex (2); and kappa(3)-alkyl hydride (3). Calculations predict that the barrier between 1 and 2 arises from a triplet-singlet crossing and intermediate 2 proceeds over the rate-determining C-H activation barrier to give the final product 3. The activation lifetimes measured for the Tp*Rh(CNR) and Tp*Rh(CO) fragments with n-heptane and four cycloalkanes (C5H10, C6H12, C7H14, and C8H16) increase with alkanes size and show a dramatic increase between C6H12 and C7H14. A similar step-like behavior was observed previously with CpRh(CO) and Cp*Rh(CO) fragments and is attributed to the wider difference in C-H bonds that appear at C7H14. However, Tp'Rh(CNR) and Tp'Rh(CO) fragments have much longer absolute lifetimes compared to those of CpRh(CO) and Cp*Rh(CO) fragments, because the reduced electron density in dechelated kappa(2)-eta(2)-alkane Tp' complexes stabilizes the d(8) Rh(I) in a square-planar geometry and weakens the metal's ability for oxidative addition of the C-H bond. Further, the Tp'Rh(CNR) fragment has significantly slower rates of C-H activation in comparison to the Tp'Rh(CO) fragment for the larger cycloalkanes, because the steric bulk of the neopentyl isocyanide ligand hinders the rechelation in kappa(2)-Tp'Rh(CNR)(cycloalkane) species and results in the C-H activation without the assistance of the rechelation.
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study
VL  - 140
IS  - 5
SP  - 1842
EP  - 1854
DO  - 10.1021/jacs.7b12152
ER  - 

@article{
author = "Guan, Jia and Wriglesworth, Alisdair and Sun, Xue Zhong and Brothers, Edward N. and Zarić, Snežana D. and Evans, Meagan E. and Jones, William D. and Towrie, Michael and Hall, Michael B. and George, Michael W.",
year = "2018",
abstract = "Carbon-hydrogen bond activation of alkanes by Tp'Rh(CNR) (Tp' = Tp = trispyrazolylborate or Tp* = tris(3,5- dimethylpyrazolyl)borate) were followed by time-resolved infrared spectroscopy (TRIR) in the upsilon(CNR) and upsilon(B-H) spectral regions on Tp*Rh(CNCH2CMe3), and their reaction mechanisms were modeled by density functional theory (DFT) on TpRh(CNMe). The major intermediate species were: kappa(3)-eta(1)-alkane complex (1); kappa(2)-kappa(2)-alkane complex (2); and kappa(3)-alkyl hydride (3). Calculations predict that the barrier between 1 and 2 arises from a triplet-singlet crossing and intermediate 2 proceeds over the rate-determining C-H activation barrier to give the final product 3. The activation lifetimes measured for the Tp*Rh(CNR) and Tp*Rh(CO) fragments with n-heptane and four cycloalkanes (C5H10, C6H12, C7H14, and C8H16) increase with alkanes size and show a dramatic increase between C6H12 and C7H14. A similar step-like behavior was observed previously with CpRh(CO) and Cp*Rh(CO) fragments and is attributed to the wider difference in C-H bonds that appear at C7H14. However, Tp'Rh(CNR) and Tp'Rh(CO) fragments have much longer absolute lifetimes compared to those of CpRh(CO) and Cp*Rh(CO) fragments, because the reduced electron density in dechelated kappa(2)-eta(2)-alkane Tp' complexes stabilizes the d(8) Rh(I) in a square-planar geometry and weakens the metal's ability for oxidative addition of the C-H bond. Further, the Tp'Rh(CNR) fragment has significantly slower rates of C-H activation in comparison to the Tp'Rh(CO) fragment for the larger cycloalkanes, because the steric bulk of the neopentyl isocyanide ligand hinders the rechelation in kappa(2)-Tp'Rh(CNR)(cycloalkane) species and results in the C-H activation without the assistance of the rechelation.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study",
volume = "140",
number = "5",
pages = "1842-1854",
doi = "10.1021/jacs.7b12152"
}

Guan, J., Wriglesworth, A., Sun, X. Z., Brothers, E. N., Zarić, S. D., Evans, M. E., Jones, W. D., Towrie, M., Hall, M. B.,& George, M. W.. (2018). Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study. in Journal of the American Chemical Society
Amer Chemical Soc, Washington., 140(5), 1842-1854.
https://doi.org/10.1021/jacs.7b12152

Guan J, Wriglesworth A, Sun XZ, Brothers EN, Zarić SD, Evans ME, Jones WD, Towrie M, Hall MB, George MW. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study. in Journal of the American Chemical Society. 2018;140(5):1842-1854.
doi:10.1021/jacs.7b12152 .

Guan, Jia, Wriglesworth, Alisdair, Sun, Xue Zhong, Brothers, Edward N., Zarić, Snežana D., Evans, Meagan E., Jones, William D., Towrie, Michael, Hall, Michael B., George, Michael W., "Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study" in Journal of the American Chemical Society, 140, no. 5 (2018):1842-1854,
https://doi.org/10.1021/jacs.7b12152 . .

TY  - DATA
AU  - Guan, Jia
AU  - Wriglesworth, Alisdair
AU  - Sun, Xue Zhong
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
AU  - Evans, Meagan E.
AU  - Jones, William D.
AU  - Towrie, Michael
AU  - Hall, Michael B.
AU  - George, Michael W.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2942
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Supplementary data for the article: Guan, J.; Wriglesworth, A.; Sun, X. Z.; Brothers, E. N.; Zarić, S. D.; Evans, M. E.; Jones, W. D.; Towrie, M.; Hall, M. B.; George, M. W. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp′Rh(CNR)(Carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study. Journal of the American Chemical Society 2018, 140 (5), 1842–1854. https://doi.org/10.1021/jacs.7b12152
UR  - https://hdl.handle.net/21.15107/rcub_cherry_2942
ER  - 

@misc{
author = "Guan, Jia and Wriglesworth, Alisdair and Sun, Xue Zhong and Brothers, Edward N. and Zarić, Snežana D. and Evans, Meagan E. and Jones, William D. and Towrie, Michael and Hall, Michael B. and George, Michael W.",
year = "2018",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Supplementary data for the article: Guan, J.; Wriglesworth, A.; Sun, X. Z.; Brothers, E. N.; Zarić, S. D.; Evans, M. E.; Jones, W. D.; Towrie, M.; Hall, M. B.; George, M. W. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp′Rh(CNR)(Carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study. Journal of the American Chemical Society 2018, 140 (5), 1842–1854. https://doi.org/10.1021/jacs.7b12152",
url = "https://hdl.handle.net/21.15107/rcub_cherry_2942"
}

Guan, J., Wriglesworth, A., Sun, X. Z., Brothers, E. N., Zarić, S. D., Evans, M. E., Jones, W. D., Towrie, M., Hall, M. B.,& George, M. W.. (2018). Supplementary data for the article: Guan, J.; Wriglesworth, A.; Sun, X. Z.; Brothers, E. N.; Zarić, S. D.; Evans, M. E.; Jones, W. D.; Towrie, M.; Hall, M. B.; George, M. W. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp′Rh(CNR)(Carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study. Journal of the American Chemical Society 2018, 140 (5), 1842–1854. https://doi.org/10.1021/jacs.7b12152. in Journal of the American Chemical Society
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_2942

Guan J, Wriglesworth A, Sun XZ, Brothers EN, Zarić SD, Evans ME, Jones WD, Towrie M, Hall MB, George MW. Supplementary data for the article: Guan, J.; Wriglesworth, A.; Sun, X. Z.; Brothers, E. N.; Zarić, S. D.; Evans, M. E.; Jones, W. D.; Towrie, M.; Hall, M. B.; George, M. W. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp′Rh(CNR)(Carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study. Journal of the American Chemical Society 2018, 140 (5), 1842–1854. https://doi.org/10.1021/jacs.7b12152. in Journal of the American Chemical Society. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_2942 .

Guan, Jia, Wriglesworth, Alisdair, Sun, Xue Zhong, Brothers, Edward N., Zarić, Snežana D., Evans, Meagan E., Jones, William D., Towrie, Michael, Hall, Michael B., George, Michael W., "Supplementary data for the article: Guan, J.; Wriglesworth, A.; Sun, X. Z.; Brothers, E. N.; Zarić, S. D.; Evans, M. E.; Jones, W. D.; Towrie, M.; Hall, M. B.; George, M. W. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp′Rh(CNR)(Carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study. Journal of the American Chemical Society 2018, 140 (5), 1842–1854. https://doi.org/10.1021/jacs.7b12152" in Journal of the American Chemical Society (2018),
https://hdl.handle.net/21.15107/rcub_cherry_2942 .

TY  - JOUR
AU  - Peng, Qian
AU  - Wang, Zengwei
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
AU  - Hall, Michael B.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2116
AB  - Mechanistic details of the aerobic oxidative coupling of methyl groups by a novel (L-Me)Pd-II(Me)(2) complex with the tetradentate ligand, L-Me = N, N-dimethyl-2,11-diaza[3.3]-(2,6)pyridinophane, has been explored by density functional theory calculations. The calculated mechanism sheds light on the role of this ligand's flexibility in several stages of the reaction, especially as the oxidation state of the Pd changes. Ligand flexibility leads to diverse axial coordination modes, and it controls the availability of electrons by modulating the energies of high-lying molecular orbitals, particularly those with major d(z)(2) character. Solvent molecules, particularly water, appear essential in the aerobic oxidation of Pd-II by lowering the energy of the oxygen molecule's unoccupied molecular orbital and stabilizing the Pd-X-O-2 complex. Ligand flexibility and solvent coordination to oxygen are essential to the required spin-crossover for the transformation of high-valent Pd-X-O-2 complexes. A methyl cation pathway has been predicted by our calculations in transmetalation between Pd-II and Pd-IV intermediates to be preferred over methyl radical or methyl anion pathways. Combining an axial and equatorial methyl group is preferred in the reductive elimination pathway where roles are played by the ligand's flexibility and the fluxionality of trimethyl groups.
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study
VL  - 140
IS  - 11
SP  - 3929
EP  - 3939
DO  - 10.1021/jacs.7b11701
ER  - 

@article{
author = "Peng, Qian and Wang, Zengwei and Zarić, Snežana D. and Brothers, Edward N. and Hall, Michael B.",
year = "2018",
abstract = "Mechanistic details of the aerobic oxidative coupling of methyl groups by a novel (L-Me)Pd-II(Me)(2) complex with the tetradentate ligand, L-Me = N, N-dimethyl-2,11-diaza[3.3]-(2,6)pyridinophane, has been explored by density functional theory calculations. The calculated mechanism sheds light on the role of this ligand's flexibility in several stages of the reaction, especially as the oxidation state of the Pd changes. Ligand flexibility leads to diverse axial coordination modes, and it controls the availability of electrons by modulating the energies of high-lying molecular orbitals, particularly those with major d(z)(2) character. Solvent molecules, particularly water, appear essential in the aerobic oxidation of Pd-II by lowering the energy of the oxygen molecule's unoccupied molecular orbital and stabilizing the Pd-X-O-2 complex. Ligand flexibility and solvent coordination to oxygen are essential to the required spin-crossover for the transformation of high-valent Pd-X-O-2 complexes. A methyl cation pathway has been predicted by our calculations in transmetalation between Pd-II and Pd-IV intermediates to be preferred over methyl radical or methyl anion pathways. Combining an axial and equatorial methyl group is preferred in the reductive elimination pathway where roles are played by the ligand's flexibility and the fluxionality of trimethyl groups.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study",
volume = "140",
number = "11",
pages = "3929-3939",
doi = "10.1021/jacs.7b11701"
}

Peng, Q., Wang, Z., Zarić, S. D., Brothers, E. N.,& Hall, M. B.. (2018). Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. in Journal of the American Chemical Society
Amer Chemical Soc, Washington., 140(11), 3929-3939.
https://doi.org/10.1021/jacs.7b11701

Peng Q, Wang Z, Zarić SD, Brothers EN, Hall MB. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. in Journal of the American Chemical Society. 2018;140(11):3929-3939.
doi:10.1021/jacs.7b11701 .

Peng, Qian, Wang, Zengwei, Zarić, Snežana D., Brothers, Edward N., Hall, Michael B., "Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study" in Journal of the American Chemical Society, 140, no. 11 (2018):3929-3939,
https://doi.org/10.1021/jacs.7b11701 . .

TY  - DATA
AU  - Peng, Qian
AU  - Wang, Zengwei
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
AU  - Hall, Michael B.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3310
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Supplementary data for the article: Peng, Q.; Wang, Z.; Zarić, S. D.; Brothers, E. N.; Hall, M. B. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society 2018, 140 (11), 3929–3939. https://doi.org/10.1021/jacs.7b11701
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3310
ER  - 

@misc{
author = "Peng, Qian and Wang, Zengwei and Zarić, Snežana D. and Brothers, Edward N. and Hall, Michael B.",
year = "2018",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Supplementary data for the article: Peng, Q.; Wang, Z.; Zarić, S. D.; Brothers, E. N.; Hall, M. B. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society 2018, 140 (11), 3929–3939. https://doi.org/10.1021/jacs.7b11701",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3310"
}

Peng, Q., Wang, Z., Zarić, S. D., Brothers, E. N.,& Hall, M. B.. (2018). Supplementary data for the article: Peng, Q.; Wang, Z.; Zarić, S. D.; Brothers, E. N.; Hall, M. B. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society 2018, 140 (11), 3929–3939. https://doi.org/10.1021/jacs.7b11701. in Journal of the American Chemical Society
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3310

Peng Q, Wang Z, Zarić SD, Brothers EN, Hall MB. Supplementary data for the article: Peng, Q.; Wang, Z.; Zarić, S. D.; Brothers, E. N.; Hall, M. B. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society 2018, 140 (11), 3929–3939. https://doi.org/10.1021/jacs.7b11701. in Journal of the American Chemical Society. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3310 .

Peng, Qian, Wang, Zengwei, Zarić, Snežana D., Brothers, Edward N., Hall, Michael B., "Supplementary data for the article: Peng, Q.; Wang, Z.; Zarić, S. D.; Brothers, E. N.; Hall, M. B. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society 2018, 140 (11), 3929–3939. https://doi.org/10.1021/jacs.7b11701" in Journal of the American Chemical Society (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3310 .

TY  - JOUR
AU  - Guan, Jia
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
AU  - Hall, Michael B.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/324
AB  - This review on computational studies of transition-metal promoted CH activation of light linear alkanes will cover computational work published since 2010, following upon seminal reviews by Niu and Hall (Chem. Rev. 2000, 100, 353), Vastine and Hall (Coord. Chem. Rev. 2009, 253, 1202), and Balcells et al. (Chem. Rev. 2010, 110, 749). The computational studies are surveyed in terms of the mechanistic nature of the CH activation step (oxidative addition, σ-bond metathesis, 1,2 addition, or electrophilic activation), the type of CH bond being activated (primary or secondary), and the effect of metal, ligand, and alkane size on the reaction process. In addition to the primary focus on theoretical mechanistic investigations via calculated thermodynamics and kinetics, this review aims to bridge the computational and experimental observations and to highlight the insights that computational chemistry delivers to understanding the nature of CH activation of linear alkanes mediated by transition metals. © 2018 Wiley Periodicals, Inc.
T2  - International Journal of Quantum Chemistry
T1  - Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes
VL  - 118
IS  - 9
DO  - 10.1002/qua.25605
ER  - 

@article{
author = "Guan, Jia and Zarić, Snežana D. and Brothers, Edward N. and Hall, Michael B.",
year = "2018",
abstract = "This review on computational studies of transition-metal promoted CH activation of light linear alkanes will cover computational work published since 2010, following upon seminal reviews by Niu and Hall (Chem. Rev. 2000, 100, 353), Vastine and Hall (Coord. Chem. Rev. 2009, 253, 1202), and Balcells et al. (Chem. Rev. 2010, 110, 749). The computational studies are surveyed in terms of the mechanistic nature of the CH activation step (oxidative addition, σ-bond metathesis, 1,2 addition, or electrophilic activation), the type of CH bond being activated (primary or secondary), and the effect of metal, ligand, and alkane size on the reaction process. In addition to the primary focus on theoretical mechanistic investigations via calculated thermodynamics and kinetics, this review aims to bridge the computational and experimental observations and to highlight the insights that computational chemistry delivers to understanding the nature of CH activation of linear alkanes mediated by transition metals. © 2018 Wiley Periodicals, Inc.",
journal = "International Journal of Quantum Chemistry",
title = "Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes",
volume = "118",
number = "9",
doi = "10.1002/qua.25605"
}

Guan, J., Zarić, S. D., Brothers, E. N.,& Hall, M. B.. (2018). Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes. in International Journal of Quantum Chemistry, 118(9).
https://doi.org/10.1002/qua.25605

Guan J, Zarić SD, Brothers EN, Hall MB. Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes. in International Journal of Quantum Chemistry. 2018;118(9).
doi:10.1002/qua.25605 .

Guan, Jia, Zarić, Snežana D., Brothers, Edward N., Hall, Michael B., "Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes" in International Journal of Quantum Chemistry, 118, no. 9 (2018),
https://doi.org/10.1002/qua.25605 . .

TY  - JOUR
AU  - Peng, Qian
AU  - Wang, Zengwei
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
AU  - Hall, Michael B.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3311
AB  - Mechanistic details of the aerobic oxidative coupling of methyl groups by a novel (L-Me)Pd-II(Me)(2) complex with the tetradentate ligand, L-Me = N, N-dimethyl-2,11-diaza[3.3]-(2,6)pyridinophane, has been explored by density functional theory calculations. The calculated mechanism sheds light on the role of this ligand's flexibility in several stages of the reaction, especially as the oxidation state of the Pd changes. Ligand flexibility leads to diverse axial coordination modes, and it controls the availability of electrons by modulating the energies of high-lying molecular orbitals, particularly those with major d(z)(2) character. Solvent molecules, particularly water, appear essential in the aerobic oxidation of Pd-II by lowering the energy of the oxygen molecule's unoccupied molecular orbital and stabilizing the Pd-X-O-2 complex. Ligand flexibility and solvent coordination to oxygen are essential to the required spin-crossover for the transformation of high-valent Pd-X-O-2 complexes. A methyl cation pathway has been predicted by our calculations in transmetalation between Pd-II and Pd-IV intermediates to be preferred over methyl radical or methyl anion pathways. Combining an axial and equatorial methyl group is preferred in the reductive elimination pathway where roles are played by the ligand's flexibility and the fluxionality of trimethyl groups.
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study
VL  - 140
IS  - 11
SP  - 3929
EP  - 3939
DO  - 10.1021/jacs.7b11701
ER  - 

@article{
author = "Peng, Qian and Wang, Zengwei and Zarić, Snežana D. and Brothers, Edward N. and Hall, Michael B.",
year = "2018",
abstract = "Mechanistic details of the aerobic oxidative coupling of methyl groups by a novel (L-Me)Pd-II(Me)(2) complex with the tetradentate ligand, L-Me = N, N-dimethyl-2,11-diaza[3.3]-(2,6)pyridinophane, has been explored by density functional theory calculations. The calculated mechanism sheds light on the role of this ligand's flexibility in several stages of the reaction, especially as the oxidation state of the Pd changes. Ligand flexibility leads to diverse axial coordination modes, and it controls the availability of electrons by modulating the energies of high-lying molecular orbitals, particularly those with major d(z)(2) character. Solvent molecules, particularly water, appear essential in the aerobic oxidation of Pd-II by lowering the energy of the oxygen molecule's unoccupied molecular orbital and stabilizing the Pd-X-O-2 complex. Ligand flexibility and solvent coordination to oxygen are essential to the required spin-crossover for the transformation of high-valent Pd-X-O-2 complexes. A methyl cation pathway has been predicted by our calculations in transmetalation between Pd-II and Pd-IV intermediates to be preferred over methyl radical or methyl anion pathways. Combining an axial and equatorial methyl group is preferred in the reductive elimination pathway where roles are played by the ligand's flexibility and the fluxionality of trimethyl groups.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study",
volume = "140",
number = "11",
pages = "3929-3939",
doi = "10.1021/jacs.7b11701"
}

Peng, Q., Wang, Z., Zarić, S. D., Brothers, E. N.,& Hall, M. B.. (2018). Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. in Journal of the American Chemical Society
Amer Chemical Soc, Washington., 140(11), 3929-3939.
https://doi.org/10.1021/jacs.7b11701

Peng Q, Wang Z, Zarić SD, Brothers EN, Hall MB. Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. in Journal of the American Chemical Society. 2018;140(11):3929-3939.
doi:10.1021/jacs.7b11701 .

Peng, Qian, Wang, Zengwei, Zarić, Snežana D., Brothers, Edward N., Hall, Michael B., "Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study" in Journal of the American Chemical Society, 140, no. 11 (2018):3929-3939,
https://doi.org/10.1021/jacs.7b11701 . .

TY  - JOUR
AU  - Guan, Jia
AU  - Wriglesworth, Alisdair
AU  - Sun, Xue Zhong
AU  - Brothers, Edward N.
AU  - Zarić, Snežana D.
AU  - Evans, Meagan E.
AU  - Jones, William D.
AU  - Towrie, Michael
AU  - Hall, Michael B.
AU  - George, Michael W.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2091
AB  - Carbon-hydrogen bond activation of alkanes by Tp'Rh(CNR) (Tp' = Tp = trispyrazolylborate or Tp* = tris(3,5- dimethylpyrazolyl)borate) were followed by time-resolved infrared spectroscopy (TRIR) in the upsilon(CNR) and upsilon(B-H) spectral regions on Tp*Rh(CNCH2CMe3), and their reaction mechanisms were modeled by density functional theory (DFT) on TpRh(CNMe). The major intermediate species were: kappa(3)-eta(1)-alkane complex (1); kappa(2)-kappa(2)-alkane complex (2); and kappa(3)-alkyl hydride (3). Calculations predict that the barrier between 1 and 2 arises from a triplet-singlet crossing and intermediate 2 proceeds over the rate-determining C-H activation barrier to give the final product 3. The activation lifetimes measured for the Tp*Rh(CNR) and Tp*Rh(CO) fragments with n-heptane and four cycloalkanes (C5H10, C6H12, C7H14, and C8H16) increase with alkanes size and show a dramatic increase between C6H12 and C7H14. A similar step-like behavior was observed previously with CpRh(CO) and Cp*Rh(CO) fragments and is attributed to the wider difference in C-H bonds that appear at C7H14. However, Tp'Rh(CNR) and Tp'Rh(CO) fragments have much longer absolute lifetimes compared to those of CpRh(CO) and Cp*Rh(CO) fragments, because the reduced electron density in dechelated kappa(2)-eta(2)-alkane Tp' complexes stabilizes the d(8) Rh(I) in a square-planar geometry and weakens the metal's ability for oxidative addition of the C-H bond. Further, the Tp'Rh(CNR) fragment has significantly slower rates of C-H activation in comparison to the Tp'Rh(CO) fragment for the larger cycloalkanes, because the steric bulk of the neopentyl isocyanide ligand hinders the rechelation in kappa(2)-Tp'Rh(CNR)(cycloalkane) species and results in the C-H activation without the assistance of the rechelation.
PB  - Amer Chemical Soc, Washington
T2  - Journal of the American Chemical Society
T1  - Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study
VL  - 140
IS  - 5
SP  - 1842
EP  - 1854
DO  - 10.1021/jacs.7b12152
ER  - 

@article{
author = "Guan, Jia and Wriglesworth, Alisdair and Sun, Xue Zhong and Brothers, Edward N. and Zarić, Snežana D. and Evans, Meagan E. and Jones, William D. and Towrie, Michael and Hall, Michael B. and George, Michael W.",
year = "2018",
abstract = "Carbon-hydrogen bond activation of alkanes by Tp'Rh(CNR) (Tp' = Tp = trispyrazolylborate or Tp* = tris(3,5- dimethylpyrazolyl)borate) were followed by time-resolved infrared spectroscopy (TRIR) in the upsilon(CNR) and upsilon(B-H) spectral regions on Tp*Rh(CNCH2CMe3), and their reaction mechanisms were modeled by density functional theory (DFT) on TpRh(CNMe). The major intermediate species were: kappa(3)-eta(1)-alkane complex (1); kappa(2)-kappa(2)-alkane complex (2); and kappa(3)-alkyl hydride (3). Calculations predict that the barrier between 1 and 2 arises from a triplet-singlet crossing and intermediate 2 proceeds over the rate-determining C-H activation barrier to give the final product 3. The activation lifetimes measured for the Tp*Rh(CNR) and Tp*Rh(CO) fragments with n-heptane and four cycloalkanes (C5H10, C6H12, C7H14, and C8H16) increase with alkanes size and show a dramatic increase between C6H12 and C7H14. A similar step-like behavior was observed previously with CpRh(CO) and Cp*Rh(CO) fragments and is attributed to the wider difference in C-H bonds that appear at C7H14. However, Tp'Rh(CNR) and Tp'Rh(CO) fragments have much longer absolute lifetimes compared to those of CpRh(CO) and Cp*Rh(CO) fragments, because the reduced electron density in dechelated kappa(2)-eta(2)-alkane Tp' complexes stabilizes the d(8) Rh(I) in a square-planar geometry and weakens the metal's ability for oxidative addition of the C-H bond. Further, the Tp'Rh(CNR) fragment has significantly slower rates of C-H activation in comparison to the Tp'Rh(CO) fragment for the larger cycloalkanes, because the steric bulk of the neopentyl isocyanide ligand hinders the rechelation in kappa(2)-Tp'Rh(CNR)(cycloalkane) species and results in the C-H activation without the assistance of the rechelation.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of the American Chemical Society",
title = "Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study",
volume = "140",
number = "5",
pages = "1842-1854",
doi = "10.1021/jacs.7b12152"
}

Guan, J., Wriglesworth, A., Sun, X. Z., Brothers, E. N., Zarić, S. D., Evans, M. E., Jones, W. D., Towrie, M., Hall, M. B.,& George, M. W.. (2018). Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study. in Journal of the American Chemical Society
Amer Chemical Soc, Washington., 140(5), 1842-1854.
https://doi.org/10.1021/jacs.7b12152

Guan J, Wriglesworth A, Sun XZ, Brothers EN, Zarić SD, Evans ME, Jones WD, Towrie M, Hall MB, George MW. Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study. in Journal of the American Chemical Society. 2018;140(5):1842-1854.
doi:10.1021/jacs.7b12152 .

Guan, Jia, Wriglesworth, Alisdair, Sun, Xue Zhong, Brothers, Edward N., Zarić, Snežana D., Evans, Meagan E., Jones, William D., Towrie, Michael, Hall, Michael B., George, Michael W., "Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study" in Journal of the American Chemical Society, 140, no. 5 (2018):1842-1854,
https://doi.org/10.1021/jacs.7b12152 . .

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  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Brothers, Edward N.
AU  - Belić, Milivoj R.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2566
AB  - Aromatic-aromatic interactions have long been considered important in the self assembly of amyloids. In spite of their importance, aromatic amino acids are not detected in every amyloid. In the present study, the occurrence and geometry of these interactions were analyzed for the amyloid structures found in the Protein Data Bank. The data confirm that aromatic amino acids are not crucial for amyloid fibril formation. In fact, aromatic-aliphatic interactions are more frequent than the aromatic-aromatic interactions. Aromatic-aliphatic interactions are present in higher numbers of structures and in certain amyloid sequences they are more frequent than aromatic-aromatic interactions. An analysis of aromatic/aromatic interactions shows different interaction geometries in intrasheet and intersheet contacts; the intrasheet aromatic-aromatic interactions are mostly parallel and displaced, while intersheet interactions are not parallel. Thus, among the aromatic-aromatic interactions there are important edge-to-face attractions in addition to parallel stacking ones.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data
VL  - 17
IS  - 12
SP  - 6353
EP  - 6362
DO  - 10.1021/acs.cgd.7b01035
ER  - 

@article{
author = "Stanković, Ivana M. and Božinovski, Dragana M. and Brothers, Edward N. and Belić, Milivoj R. and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
abstract = "Aromatic-aromatic interactions have long been considered important in the self assembly of amyloids. In spite of their importance, aromatic amino acids are not detected in every amyloid. In the present study, the occurrence and geometry of these interactions were analyzed for the amyloid structures found in the Protein Data Bank. The data confirm that aromatic amino acids are not crucial for amyloid fibril formation. In fact, aromatic-aliphatic interactions are more frequent than the aromatic-aromatic interactions. Aromatic-aliphatic interactions are present in higher numbers of structures and in certain amyloid sequences they are more frequent than aromatic-aromatic interactions. An analysis of aromatic/aromatic interactions shows different interaction geometries in intrasheet and intersheet contacts; the intrasheet aromatic-aromatic interactions are mostly parallel and displaced, while intersheet interactions are not parallel. Thus, among the aromatic-aromatic interactions there are important edge-to-face attractions in addition to parallel stacking ones.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data",
volume = "17",
number = "12",
pages = "6353-6362",
doi = "10.1021/acs.cgd.7b01035"
}

Stanković, I. M., Božinovski, D. M., Brothers, E. N., Belić, M. R., Hall, M. B.,& Zarić, S. D.. (2017). Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. in Crystal Growth and Design
Amer Chemical Soc, Washington., 17(12), 6353-6362.
https://doi.org/10.1021/acs.cgd.7b01035

Stanković IM, Božinovski DM, Brothers EN, Belić MR, Hall MB, Zarić SD. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. in Crystal Growth and Design. 2017;17(12):6353-6362.
doi:10.1021/acs.cgd.7b01035 .

Stanković, Ivana M., Božinovski, Dragana M., Brothers, Edward N., Belić, Milivoj R., Hall, Michael B., Zarić, Snežana D., "Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data" in Crystal Growth and Design, 17, no. 12 (2017):6353-6362,
https://doi.org/10.1021/acs.cgd.7b01035 . .

TY  - DATA
AU  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Brothers, Edward N.
AU  - Belić, Milivoj R.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3079
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3079
ER  - 

@misc{
author = "Stanković, Ivana M. and Božinovski, Dragana M. and Brothers, Edward N. and Belić, Milivoj R. and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3079"
}

Stanković, I. M., Božinovski, D. M., Brothers, E. N., Belić, M. R., Hall, M. B.,& Zarić, S. D.. (2017). Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035. in Crystal Growth and Design
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3079

Stanković IM, Božinovski DM, Brothers EN, Belić MR, Hall MB, Zarić SD. Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035. in Crystal Growth and Design. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3079 .

Stanković, Ivana M., Božinovski, Dragana M., Brothers, Edward N., Belić, Milivoj R., Hall, Michael B., Zarić, Snežana D., "Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035" in Crystal Growth and Design (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3079 .

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 . .