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  - CONF
AU  - Zarić, Snežana D.
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Hall, Michael B.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6372
AB  - Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.
C3  - 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia
T1  - Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6372
ER  - 

@conference{
author = "Zarić, Snežana D. and Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena M. and Ninković, Dragan B. and Hall, Michael B.",
year = "2023",
abstract = "Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.",
journal = "17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia",
title = "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6372"
}

Zarić, S. D., Milovanović, M. R., Stanković, I. M., Živković, J. M., Ninković, D. B.,& Hall, M. B.. (2023). Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia.
https://hdl.handle.net/21.15107/rcub_cherry_6372

Zarić SD, Milovanović MR, Stanković IM, Živković JM, Ninković DB, Hall MB. Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6372 .

Zarić, Snežana D., Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena M., Ninković, Dragan B., Hall, Michael B., "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state" in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6372 .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
AU  - Macgillivray, L. R.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5638
AB  - All water-water contacts in the crystal structures from the Cambridge Structural Database with d OO ≤ 4.0 Å have been found. These contacts were analysed on the basis of their geometries and interaction energies from CCSD(T)/CBS calculations. The results show 6729 attractive water-water contacts, of which 4717 are classical hydrogen bonds (d OH ≤ 3.0 Å and α ≥ 120°) with most being stronger than -3.3 kcal mol-1. Beyond the region of these hydrogen bonds, there is a large number of attractive interactions (2062). The majority are antiparallel dipolar interactions, where the O - H bonds of two water molecules lying in parallel planes are oriented antiparallel to each other. Developing geometric criteria for these antiparallel dipoles (β1, β2 ≥ 160°, 80 ≤ α ≤ 140° and T HOHO > 40°) yielded 1282 attractive contacts. The interaction energies of these antiparallel oriented water molecules are up to -4.7 kcal mol-1, while most of the contacts have interaction energies in the range -0.9 to -2.1 kcal mol-1. This study suggests that the geometric criteria for defining attractive water-water interactions should be broader than the classical hydrogen-bonding criteria, a change that may reveal undiscovered and unappreciated interactions controlling molecular structure and chemistry. © 2022 Milan R. Milovanović et al.
PB  - International Union of Crystallography
T2  - IUCrJ
T1  - Water: new aspect of hydrogen bonding in the solid state
VL  - 9
IS  - 5
SP  - 639
EP  - 647
DO  - 10.1107/S2052252522006728
ER  - 

@article{
author = "Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena M. and Ninković, Dragan and Hall, Michael B. and Zarić, Snežana D. and Macgillivray, L. R.",
year = "2022",
abstract = "All water-water contacts in the crystal structures from the Cambridge Structural Database with d OO ≤ 4.0 Å have been found. These contacts were analysed on the basis of their geometries and interaction energies from CCSD(T)/CBS calculations. The results show 6729 attractive water-water contacts, of which 4717 are classical hydrogen bonds (d OH ≤ 3.0 Å and α ≥ 120°) with most being stronger than -3.3 kcal mol-1. Beyond the region of these hydrogen bonds, there is a large number of attractive interactions (2062). The majority are antiparallel dipolar interactions, where the O - H bonds of two water molecules lying in parallel planes are oriented antiparallel to each other. Developing geometric criteria for these antiparallel dipoles (β1, β2 ≥ 160°, 80 ≤ α ≤ 140° and T HOHO > 40°) yielded 1282 attractive contacts. The interaction energies of these antiparallel oriented water molecules are up to -4.7 kcal mol-1, while most of the contacts have interaction energies in the range -0.9 to -2.1 kcal mol-1. This study suggests that the geometric criteria for defining attractive water-water interactions should be broader than the classical hydrogen-bonding criteria, a change that may reveal undiscovered and unappreciated interactions controlling molecular structure and chemistry. © 2022 Milan R. Milovanović et al.",
publisher = "International Union of Crystallography",
journal = "IUCrJ",
title = "Water: new aspect of hydrogen bonding in the solid state",
volume = "9",
number = "5",
pages = "639-647",
doi = "10.1107/S2052252522006728"
}

Milovanović, M. R., Stanković, I. M., Živković, J. M., Ninković, D., Hall, M. B., Zarić, S. D.,& Macgillivray, L. R.. (2022). Water: new aspect of hydrogen bonding in the solid state. in IUCrJ
International Union of Crystallography., 9(5), 639-647.
https://doi.org/10.1107/S2052252522006728

Milovanović MR, Stanković IM, Živković JM, Ninković D, Hall MB, Zarić SD, Macgillivray LR. Water: new aspect of hydrogen bonding in the solid state. in IUCrJ. 2022;9(5):639-647.
doi:10.1107/S2052252522006728 .

Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena M., Ninković, Dragan, Hall, Michael B., Zarić, Snežana D., Macgillivray, L. R., "Water: new aspect of hydrogen bonding in the solid state" in IUCrJ, 9, no. 5 (2022):639-647,
https://doi.org/10.1107/S2052252522006728 . .

TY  - JOUR
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5307
AB  - Stacking interactions between six-membered resonance-assisted hydrogen-bridged rings (RAHB) and C6-aromatic rings are systematically studied by analyzing crystal structures in Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal/mol) the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal/mol) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal/mol), but for particular composition of RAHB rings RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal/mol) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal/mol). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by repulsive exchange term, hence the geometries of the most stable structures are determined by electrostatic term.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings
VL  - 22
IS  - 24
SP  - 13721
EP  - 13728
DO  - 10.1039/D0CP01624A
ER  - 

@article{
author = "Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2020",
abstract = "Stacking interactions between six-membered resonance-assisted hydrogen-bridged rings (RAHB) and C6-aromatic rings are systematically studied by analyzing crystal structures in Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal/mol) the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal/mol) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal/mol), but for particular composition of RAHB rings RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal/mol) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal/mol). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by repulsive exchange term, hence the geometries of the most stable structures are determined by electrostatic term.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings",
volume = "22",
number = "24",
pages = "13721-13728",
doi = "10.1039/D0CP01624A"
}

Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2020). Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 22(24), 13721-13728.
https://doi.org/10.1039/D0CP01624A

Blagojević Filipović JP, Hall MB, Zarić SD. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. in Physical Chemistry Chemical Physics. 2020;22(24):13721-13728.
doi:10.1039/D0CP01624A .

Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings" in Physical Chemistry Chemical Physics, 22, no. 24 (2020):13721-13728,
https://doi.org/10.1039/D0CP01624A . .

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  - Stanković, Ivana M.
AU  - Niu, Shuqiang
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4176
AB  - Amyloids are proteins of a cross-β structure found as deposits in several diseases and also in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in amyloid deposits. Although they are not indispensable, aromatic amino acids, phenylalanine, tyrosine and tryptophan, enhance significantly the kinetics of formation and thermodynamic stability, while tape or ribbon-like morphology is represented in systems with experimentally detected π-π interactions between aromatic rings. Analysis of geometries and energies of the amyloid PDB structures indicate the prevalence of aromatic-nonaromatic interactions and confirm that aromatic-aromatic interactions are not crucial for the amyloid formation.
PB  - Elsevier
T2  - International Journal of Biological Macromolecules
T1  - Role of aromatic amino acids in amyloid self-assembly
VL  - 156
SP  - 949
EP  - 959
DO  - 10.1016/j.ijbiomac.2020.03.064
ER  - 

@article{
author = "Stanković, Ivana M. and Niu, Shuqiang and Hall, Michael B. and Zarić, Snežana D.",
year = "2020",
abstract = "Amyloids are proteins of a cross-β structure found as deposits in several diseases and also in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in amyloid deposits. Although they are not indispensable, aromatic amino acids, phenylalanine, tyrosine and tryptophan, enhance significantly the kinetics of formation and thermodynamic stability, while tape or ribbon-like morphology is represented in systems with experimentally detected π-π interactions between aromatic rings. Analysis of geometries and energies of the amyloid PDB structures indicate the prevalence of aromatic-nonaromatic interactions and confirm that aromatic-aromatic interactions are not crucial for the amyloid formation.",
publisher = "Elsevier",
journal = "International Journal of Biological Macromolecules",
title = "Role of aromatic amino acids in amyloid self-assembly",
volume = "156",
pages = "949-959",
doi = "10.1016/j.ijbiomac.2020.03.064"
}

Stanković, I. M., Niu, S., Hall, M. B.,& Zarić, S. D.. (2020). Role of aromatic amino acids in amyloid self-assembly. in International Journal of Biological Macromolecules
Elsevier., 156, 949-959.
https://doi.org/10.1016/j.ijbiomac.2020.03.064

Stanković IM, Niu S, Hall MB, Zarić SD. Role of aromatic amino acids in amyloid self-assembly. in International Journal of Biological Macromolecules. 2020;156:949-959.
doi:10.1016/j.ijbiomac.2020.03.064 .

Stanković, Ivana M., Niu, Shuqiang, Hall, Michael B., Zarić, Snežana D., "Role of aromatic amino acids in amyloid self-assembly" in International Journal of Biological Macromolecules, 156 (2020):949-959,
https://doi.org/10.1016/j.ijbiomac.2020.03.064 . .

TY  - JOUR
AU  - Filipović, Jelena P. Blagojević
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4060
AB  - Stacking interactions between six-membered resonance-assisted hydrogen-bridged (RAHB) rings and C6-aromatic rings were systematically studied by analyzing crystal structures in the Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal mol-1), the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal mol-1) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal mol-1), but for a particular composition of RAHB rings, RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal mol-1) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal mol-1). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by a repulsive exchange term; hence the geometries of the most stable structures are determined by an electrostatic term.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings
VL  - 22
IS  - 24
SP  - 13721
EP  - 13728
DO  - 10.1039/d0cp01624a
ER  - 

@article{
author = "Filipović, Jelena P. Blagojević and Hall, Michael B. and Zarić, Snežana D.",
year = "2020",
abstract = "Stacking interactions between six-membered resonance-assisted hydrogen-bridged (RAHB) rings and C6-aromatic rings were systematically studied by analyzing crystal structures in the Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal mol-1), the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal mol-1) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal mol-1), but for a particular composition of RAHB rings, RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal mol-1) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal mol-1). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by a repulsive exchange term; hence the geometries of the most stable structures are determined by an electrostatic term.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings",
volume = "22",
number = "24",
pages = "13721-13728",
doi = "10.1039/d0cp01624a"
}

Filipović, J. P. B., Hall, M. B.,& Zarić, S. D.. (2020). Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 22(24), 13721-13728.
https://doi.org/10.1039/d0cp01624a

Filipović JPB, Hall MB, Zarić SD. Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings. in Physical Chemistry Chemical Physics. 2020;22(24):13721-13728.
doi:10.1039/d0cp01624a .

Filipović, Jelena P. Blagojević, Hall, Michael B., Zarić, Snežana D., "Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings" in Physical Chemistry Chemical Physics, 22, no. 24 (2020):13721-13728,
https://doi.org/10.1039/d0cp01624a . .

TY  - DATA
AU  - Filipović, Jelena P. Blagojević
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4079
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Filipović, J. P. B.; Hall, M. B.; Zarić, S. D. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. Phys. Chem. Chem. Phys. 2020, 22 (24), 13721–13728. https://doi.org/10.1039/D0CP01624A
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4079
ER  - 

@misc{
author = "Filipović, Jelena P. Blagojević and Hall, Michael B. and Zarić, Snežana D.",
year = "2020",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Filipović, J. P. B.; Hall, M. B.; Zarić, S. D. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. Phys. Chem. Chem. Phys. 2020, 22 (24), 13721–13728. https://doi.org/10.1039/D0CP01624A",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4079"
}

Filipović, J. P. B., Hall, M. B.,& Zarić, S. D.. (2020). Supplementary data for the article: Filipović, J. P. B.; Hall, M. B.; Zarić, S. D. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. Phys. Chem. Chem. Phys. 2020, 22 (24), 13721–13728. https://doi.org/10.1039/D0CP01624A. in Physical Chemistry Chemical Physics
Royal Society of Chemistry..
https://hdl.handle.net/21.15107/rcub_cherry_4079

Filipović JPB, Hall MB, Zarić SD. Supplementary data for the article: Filipović, J. P. B.; Hall, M. B.; Zarić, S. D. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. Phys. Chem. Chem. Phys. 2020, 22 (24), 13721–13728. https://doi.org/10.1039/D0CP01624A. in Physical Chemistry Chemical Physics. 2020;.
https://hdl.handle.net/21.15107/rcub_cherry_4079 .

Filipović, Jelena P. Blagojević, Hall, Michael B., Zarić, Snežana D., "Supplementary data for the article: Filipović, J. P. B.; Hall, M. B.; Zarić, S. D. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. Phys. Chem. Chem. Phys. 2020, 22 (24), 13721–13728. https://doi.org/10.1039/D0CP01624A" in Physical Chemistry Chemical Physics (2020),
https://hdl.handle.net/21.15107/rcub_cherry_4079 .

TY  - JOUR
AU  - Antonijević, Ivana S.
AU  - Malenov, Dušan P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2833
AB  - Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol −1 . All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.
PB  - Wiley
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations
VL  - 75
IS  - 1
SP  - 1
EP  - 7
DO  - 10.1107/S2052520618015494
ER  - 

@article{
author = "Antonijević, Ivana S. and Malenov, Dušan P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2019",
abstract = "Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol −1 . All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.",
publisher = "Wiley",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations",
volume = "75",
number = "1",
pages = "1-7",
doi = "10.1107/S2052520618015494"
}

Antonijević, I. S., Malenov, D. P., Hall, M. B.,& Zarić, S. D.. (2019). Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Wiley., 75(1), 1-7.
https://doi.org/10.1107/S2052520618015494

Antonijević IS, Malenov DP, Hall MB, Zarić SD. Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;75(1):1-7.
doi:10.1107/S2052520618015494 .

Antonijević, Ivana S., Malenov, Dušan P., Hall, Michael B., Zarić, Snežana D., "Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75, no. 1 (2019):1-7,
https://doi.org/10.1107/S2052520618015494 . .

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  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3670
AB  - Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. High-level quantum-chemical calculations by the CCSD(T)/CBS method indicate that these interactions are quite strong, up to -4.7 kcal/mol. This strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (-4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (-2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term.
PB  - American Chemical Society
T2  - Crystal Growth and Design
T1  - Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations
VL  - 19
IS  - 10
SP  - 5619
EP  - 5628
DO  - 10.1021/acs.cgd.9b00589
ER  - 

@article{
author = "Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2019",
abstract = "Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. High-level quantum-chemical calculations by the CCSD(T)/CBS method indicate that these interactions are quite strong, up to -4.7 kcal/mol. This strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (-4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (-2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term.",
publisher = "American Chemical Society",
journal = "Crystal Growth and Design",
title = "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations",
volume = "19",
number = "10",
pages = "5619-5628",
doi = "10.1021/acs.cgd.9b00589"
}

Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2019). Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations. in Crystal Growth and Design
American Chemical Society., 19(10), 5619-5628.
https://doi.org/10.1021/acs.cgd.9b00589

Blagojević Filipović JP, Hall MB, Zarić SD. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations. in Crystal Growth and Design. 2019;19(10):5619-5628.
doi:10.1021/acs.cgd.9b00589 .

Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations" in Crystal Growth and Design, 19, no. 10 (2019):5619-5628,
https://doi.org/10.1021/acs.cgd.9b00589 . .

TY  - CHAP
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3922
AB  - Stacking interactions of metal chelate rings, chelate-aryl and chelate-chelate stacking, have been recognized by analyzing crystal structures in the Cambridge Structural Database, while the energies of the interactions have been obtained by high level quantum chemical calculations, including the CCSD(T)/CBS level, that is considered to be the gold standard in quantum chemistry. In this review we present data on calculated potential energy surfaces of metal chelate ring stacking interactions for nickel, copper, zinc, palladium, and platinum, and two chelate ligands, acac-type and dithiolene. The data show that both, the nature of the metal atom and the nature of the coordinated chelate ligand, have significant influence on the geometries, as well as on the energies of the interactions. The most stable geometries of the chelate-aryl and chelate-chelate stacking geometries are various parallel-displaced geometries, in both cases. The calculated aryl-chelate stacking interaction energies of minima on potential curves are quite strong, from − 5.36 (for Pt-acac type chelate) to − 7.52 kcal/mol (for Zn-acac type chelate). These interactions are significantly stronger than stacking interaction between two benzene molecules (− 2.73 kcal/mol). The chelate-chelate stacking interactions are even stronger, from − 9.21 (for Pd-acac type chelate) to − 10.34 kcal/mol (for Ni-dithiolene chelate). The data on metal chelate stacking interactions indicate that the strength of the stacking interactions can be varied by varying metals and ligands, which is important for crystal engineering, material science and other supramolecular structures, including biological systems.
PB  - Academic Press Inc.
T2  - Advances in Inorganic Chemistry
T1  - Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings
VL  - 73
SP  - 159
EP  - 189
DO  - 10.1016/bs.adioch.2018.11.002
ER  - 

@inbook{
author = "Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2019",
abstract = "Stacking interactions of metal chelate rings, chelate-aryl and chelate-chelate stacking, have been recognized by analyzing crystal structures in the Cambridge Structural Database, while the energies of the interactions have been obtained by high level quantum chemical calculations, including the CCSD(T)/CBS level, that is considered to be the gold standard in quantum chemistry. In this review we present data on calculated potential energy surfaces of metal chelate ring stacking interactions for nickel, copper, zinc, palladium, and platinum, and two chelate ligands, acac-type and dithiolene. The data show that both, the nature of the metal atom and the nature of the coordinated chelate ligand, have significant influence on the geometries, as well as on the energies of the interactions. The most stable geometries of the chelate-aryl and chelate-chelate stacking geometries are various parallel-displaced geometries, in both cases. The calculated aryl-chelate stacking interaction energies of minima on potential curves are quite strong, from − 5.36 (for Pt-acac type chelate) to − 7.52 kcal/mol (for Zn-acac type chelate). These interactions are significantly stronger than stacking interaction between two benzene molecules (− 2.73 kcal/mol). The chelate-chelate stacking interactions are even stronger, from − 9.21 (for Pd-acac type chelate) to − 10.34 kcal/mol (for Ni-dithiolene chelate). The data on metal chelate stacking interactions indicate that the strength of the stacking interactions can be varied by varying metals and ligands, which is important for crystal engineering, material science and other supramolecular structures, including biological systems.",
publisher = "Academic Press Inc.",
journal = "Advances in Inorganic Chemistry",
booktitle = "Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings",
volume = "73",
pages = "159-189",
doi = "10.1016/bs.adioch.2018.11.002"
}

Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2019). Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings. in Advances in Inorganic Chemistry
Academic Press Inc.., 73, 159-189.
https://doi.org/10.1016/bs.adioch.2018.11.002

Blagojević Filipović JP, Hall MB, Zarić SD. Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings. in Advances in Inorganic Chemistry. 2019;73:159-189.
doi:10.1016/bs.adioch.2018.11.002 .

Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings" in Advances in Inorganic Chemistry, 73 (2019):159-189,
https://doi.org/10.1016/bs.adioch.2018.11.002 . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran V.
AU  - Medaković, Vesna
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2230
PB  - Elsevier Science Sa, Lausanne
T2  - Coordination Chemistry Reviews
T1  - Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)
VL  - 376
SP  - 590
EP  - 590
DO  - 10.1016/j.ccr.2018.06.009
ER  - 

@article{
author = "Malenov, Dušan P. and Janjić, Goran V. and Medaković, Vesna and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
publisher = "Elsevier Science Sa, Lausanne",
journal = "Coordination Chemistry Reviews",
title = "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)",
volume = "376",
pages = "590-590",
doi = "10.1016/j.ccr.2018.06.009"
}

Malenov, D. P., Janjić, G. V., Medaković, V., Hall, M. B.,& Zarić, S. D.. (2018). Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). in Coordination Chemistry Reviews
Elsevier Science Sa, Lausanne., 376, 590-590.
https://doi.org/10.1016/j.ccr.2018.06.009

Malenov DP, Janjić GV, Medaković V, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). in Coordination Chemistry Reviews. 2018;376:590-590.
doi:10.1016/j.ccr.2018.06.009 .

Malenov, Dušan P., Janjić, Goran V., Medaković, Vesna, Hall, Michael B., Zarić, Snežana D., "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)" in Coordination Chemistry Reviews, 376 (2018):590-590,
https://doi.org/10.1016/j.ccr.2018.06.009 . .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Antonijević, Ivana S.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3140
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3140
ER  - 

@misc{
author = "Malenov, Dušan P. and Antonijević, Ivana S. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3140"
}

Malenov, D. P., Antonijević, I. S., Hall, M. B.,& Zarić, S. D.. (2018). Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d. in CrystEngComm
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3140

Malenov DP, Antonijević IS, Hall MB, Zarić SD. Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d. in CrystEngComm. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3140 .

Malenov, Dušan P., Antonijević, Ivana S., Hall, Michael B., Zarić, Snežana D., "Supplementary material for the article: Malenov, D. P.; Antonijević, I. S.; Hall, M. B.; Zarić, S. D. Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets. CrystEngComm 2018, 20 (31), 4506–4514. https://doi.org/10.1039/c8ce00597d" in CrystEngComm (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3140 .

TY  - DATA
AU  - Malenov, Dušan P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3223
PB  - Wiley, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3223
ER  - 

@misc{
author = "Malenov, Dušan P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
publisher = "Wiley, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3223"
}

Malenov, D. P., Hall, M. B.,& Zarić, S. D.. (2018). Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629. in International Journal of Quantum Chemistry
Wiley, Hoboken..
https://hdl.handle.net/21.15107/rcub_cherry_3223

Malenov DP, Hall MB, Zarić SD. Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629. in International Journal of Quantum Chemistry. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3223 .

Malenov, Dušan P., Hall, Michael B., Zarić, Snežana D., "Supplementary data for the article: Malenov, D. P.; Hall, M. B.; Zarić, S. D. Influence of Metal Ion on Chelate–Aryl Stacking Interactions. International Journal of Quantum Chemistry 2018, 118 (16). https://doi.org/10.1002/qua.25629" in International Journal of Quantum Chemistry (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3223 .

TY  - CONF
AU  - Malenov, Dušan P.
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5265
AB  - Stacking interactions are ubiquitous in many chemical and biological systems, and they are
of great interest in the areas of crystal engineering and materials science. Stacking interactions are
typically referred to as the interactions of aromatic molecules. However, there are moieties that
frequently form stacking interactions that are stronger than stacking interactions of aromatic
molecules. Two examples are metal-chelate rings [1] and hydrogen-bridged rings [2].
The searching of the Cambridge Structural Database (CSD) showed that metal-chelate rings
can form both chelate-aryl and chelate-chelate stacking interactions [1]. The analysis of crystal
structures also showed that C6 aromatic rings prefer stacking with chelate ring than with other C6
aromatic rings. Quantum chemical calculations explained this preference by showing that chelatearyl stacking interactions (-6.39 kcal/mol) are stronger than stacking interactions between benzene
molecules (-2.73 kcal/mol). Chelate-chelate stacking interactions are even stronger (-9.70
kcal/mol). It was shown that the nature of both chelate-benzene and chelate-chelate stacking
depends on the metal [1,3].
The analysis of the CSD crystal structures showed that planar five-membered hydrogenbridged rings frequently form stacking interactions, both with other hydrogen-bridged rings [2] and
with C6 aromatic rings [4]. Quantum chemical calculations showed that stacking interactions
between hydrogen-bridged rings can be as strong as -4.89 kcal/mol, while stacking between
benzene and hydrogen-bridged ring can be as strong as -4.38 kcal/mol.
C3  - Molecular Modeling in Chemistry and Biochemistry, Babes-Bolyai University, Cluj-Napoca, Romania, 2018
T1  - Stacking interactions of metal-chelate and hydrogen-bridged rings
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5265
ER  - 

@conference{
author = "Malenov, Dušan P. and Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "Stacking interactions are ubiquitous in many chemical and biological systems, and they are
of great interest in the areas of crystal engineering and materials science. Stacking interactions are
typically referred to as the interactions of aromatic molecules. However, there are moieties that
frequently form stacking interactions that are stronger than stacking interactions of aromatic
molecules. Two examples are metal-chelate rings [1] and hydrogen-bridged rings [2].
The searching of the Cambridge Structural Database (CSD) showed that metal-chelate rings
can form both chelate-aryl and chelate-chelate stacking interactions [1]. The analysis of crystal
structures also showed that C6 aromatic rings prefer stacking with chelate ring than with other C6
aromatic rings. Quantum chemical calculations explained this preference by showing that chelatearyl stacking interactions (-6.39 kcal/mol) are stronger than stacking interactions between benzene
molecules (-2.73 kcal/mol). Chelate-chelate stacking interactions are even stronger (-9.70
kcal/mol). It was shown that the nature of both chelate-benzene and chelate-chelate stacking
depends on the metal [1,3].
The analysis of the CSD crystal structures showed that planar five-membered hydrogenbridged rings frequently form stacking interactions, both with other hydrogen-bridged rings [2] and
with C6 aromatic rings [4]. Quantum chemical calculations showed that stacking interactions
between hydrogen-bridged rings can be as strong as -4.89 kcal/mol, while stacking between
benzene and hydrogen-bridged ring can be as strong as -4.38 kcal/mol.",
journal = "Molecular Modeling in Chemistry and Biochemistry, Babes-Bolyai University, Cluj-Napoca, Romania, 2018",
title = "Stacking interactions of metal-chelate and hydrogen-bridged rings",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5265"
}

Malenov, D. P., Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2018). Stacking interactions of metal-chelate and hydrogen-bridged rings. in Molecular Modeling in Chemistry and Biochemistry, Babes-Bolyai University, Cluj-Napoca, Romania, 2018.
https://hdl.handle.net/21.15107/rcub_cherry_5265

Malenov DP, Blagojević Filipović JP, Hall MB, Zarić SD. Stacking interactions of metal-chelate and hydrogen-bridged rings. in Molecular Modeling in Chemistry and Biochemistry, Babes-Bolyai University, Cluj-Napoca, Romania, 2018. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_5265 .

Malenov, Dušan P., Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking interactions of metal-chelate and hydrogen-bridged rings" in Molecular Modeling in Chemistry and Biochemistry, Babes-Bolyai University, Cluj-Napoca, Romania, 2018 (2018),
https://hdl.handle.net/21.15107/rcub_cherry_5265 .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5273
AB  - Stacking interactions were once considered as an exclusive feature of
aromatic molecules. Nowadays, some non-aromatic systems are known to
form this type of interactions. Study of crystal structures of resonanceassisted hydrogen-bridged rings reveals that rings are in parallel alignment,
with interplane distances mostly between 3.0 and 4.0 Å, which is typical for
stacking interactions. Interaction energies are calculated on dimers in the
gas phase by quantum chemical methods. Interactions can be much stronger
than stacking interactions in benzene dimer (-2.7 kcal/mol), since the
strongest calculated interactions reach 4.8 kcal/mol.
C3  - 14th International Conference on Fundamental and Applied Aspects of Physical Chemistry
T1  - Stacking Interactions of Hydrogen-Bridged Rings. Analyses of Crystal Structures and Quantum Chemical Calculations
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5273
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "Stacking interactions were once considered as an exclusive feature of
aromatic molecules. Nowadays, some non-aromatic systems are known to
form this type of interactions. Study of crystal structures of resonanceassisted hydrogen-bridged rings reveals that rings are in parallel alignment,
with interplane distances mostly between 3.0 and 4.0 Å, which is typical for
stacking interactions. Interaction energies are calculated on dimers in the
gas phase by quantum chemical methods. Interactions can be much stronger
than stacking interactions in benzene dimer (-2.7 kcal/mol), since the
strongest calculated interactions reach 4.8 kcal/mol.",
journal = "14th International Conference on Fundamental and Applied Aspects of Physical Chemistry",
title = "Stacking Interactions of Hydrogen-Bridged Rings. Analyses of Crystal Structures and Quantum Chemical Calculations",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5273"
}

Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2018). Stacking Interactions of Hydrogen-Bridged Rings. Analyses of Crystal Structures and Quantum Chemical Calculations. in 14th International Conference on Fundamental and Applied Aspects of Physical Chemistry.
https://hdl.handle.net/21.15107/rcub_cherry_5273

Blagojević Filipović JP, Hall MB, Zarić SD. Stacking Interactions of Hydrogen-Bridged Rings. Analyses of Crystal Structures and Quantum Chemical Calculations. in 14th International Conference on Fundamental and Applied Aspects of Physical Chemistry. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_5273 .

Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking Interactions of Hydrogen-Bridged Rings. Analyses of Crystal Structures and Quantum Chemical Calculations" in 14th International Conference on Fundamental and Applied Aspects of Physical Chemistry (2018),
https://hdl.handle.net/21.15107/rcub_cherry_5273 .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Antonijević, Ivana S.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2202
AB  - Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets
VL  - 20
IS  - 31
SP  - 4506
EP  - 4514
DO  - 10.1039/c8ce00597d
ER  - 

@article{
author = "Malenov, Dušan P. and Antonijević, Ivana S. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets",
volume = "20",
number = "31",
pages = "4506-4514",
doi = "10.1039/c8ce00597d"
}

Malenov, D. P., Antonijević, I. S., Hall, M. B.,& Zarić, S. D.. (2018). Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in CrystEngComm
Royal Soc Chemistry, Cambridge., 20(31), 4506-4514.
https://doi.org/10.1039/c8ce00597d

Malenov DP, Antonijević IS, Hall MB, Zarić SD. Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in CrystEngComm. 2018;20(31):4506-4514.
doi:10.1039/c8ce00597d .

Malenov, Dušan P., Antonijević, Ivana S., Hall, Michael B., Zarić, Snežana D., "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets" in CrystEngComm, 20, no. 31 (2018):4506-4514,
https://doi.org/10.1039/c8ce00597d . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2219
AB  - CCSD(T)/CBS and DFT methods are employed to study the stacking interactions of acetylacetonate-type (acac-type) chelates of nickel, palladium, and platinum with benzene. The strongest chelate-aryl stacking interactions are formed by nickel and palladium chelate, with interaction energies of -5.75 kcal mol(-1) and -5.73 kcal mol(-1), while the interaction of platinum chelate is weaker, with interaction energy of -5.36 kcal mol(-1). These interaction energies are significantly stronger than stacking of two benzenes, -2.73 kcal mol(-1). The strongest nickel and palladium chelate-aryl interactions are with benzene center above the metal area, while the strongest platinum chelate-aryl interaction is with the benzene center above the C2 atom of the acac-type chelate ring. These preferences arise from very different electrostatic potentials above the metal ions, ranging from very positive above nickel to slightly negative above platinum. While the differences in electrostatic potentials above metal atoms cause different geometries with the most stable interaction among the three metals, the dispersion (correlation energy) component is the largest contribution to the total interaction energy for all three metals.
PB  - Wiley, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Influence of metal ion on chelate-aryl stacking interactions
VL  - 118
IS  - 16
DO  - 10.1002/qua.25629
ER  - 

@article{
author = "Malenov, Dušan P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "CCSD(T)/CBS and DFT methods are employed to study the stacking interactions of acetylacetonate-type (acac-type) chelates of nickel, palladium, and platinum with benzene. The strongest chelate-aryl stacking interactions are formed by nickel and palladium chelate, with interaction energies of -5.75 kcal mol(-1) and -5.73 kcal mol(-1), while the interaction of platinum chelate is weaker, with interaction energy of -5.36 kcal mol(-1). These interaction energies are significantly stronger than stacking of two benzenes, -2.73 kcal mol(-1). The strongest nickel and palladium chelate-aryl interactions are with benzene center above the metal area, while the strongest platinum chelate-aryl interaction is with the benzene center above the C2 atom of the acac-type chelate ring. These preferences arise from very different electrostatic potentials above the metal ions, ranging from very positive above nickel to slightly negative above platinum. While the differences in electrostatic potentials above metal atoms cause different geometries with the most stable interaction among the three metals, the dispersion (correlation energy) component is the largest contribution to the total interaction energy for all three metals.",
publisher = "Wiley, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Influence of metal ion on chelate-aryl stacking interactions",
volume = "118",
number = "16",
doi = "10.1002/qua.25629"
}

Malenov, D. P., Hall, M. B.,& Zarić, S. D.. (2018). Influence of metal ion on chelate-aryl stacking interactions. in International Journal of Quantum Chemistry
Wiley, Hoboken., 118(16).
https://doi.org/10.1002/qua.25629

Malenov DP, Hall MB, Zarić SD. Influence of metal ion on chelate-aryl stacking interactions. in International Journal of Quantum Chemistry. 2018;118(16).
doi:10.1002/qua.25629 .

Malenov, Dušan P., Hall, Michael B., Zarić, Snežana D., "Influence of metal ion on chelate-aryl stacking interactions" in International Journal of Quantum Chemistry, 118, no. 16 (2018),
https://doi.org/10.1002/qua.25629 . .

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 . .