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  - 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 . .