The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions
Само за регистроване кориснике
2016
Аутори
Sredojević, DušanPetrović, Predrag V.
Janjić, Goran
Brothers, Edward N
Hall, Michael B.
Zarić, Snežana D.
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The strength of the stacking interactions in the bipy complexes of nickel, palladium, and platinum, [M(CN)(2)bipy](2) (M=Ni, Pd, Pt), was calculated using the omega B97xD/def2-TZVP method. The results show that for all considered geometries, interactions are the strongest for platinum, and weakest for nickel complexes, as a result of higher dispersion contributions of platinum over the palladium and nickel complexes. It was also shown that strength of interactions considerably rises with an increase of the stacking overlap area. As a consequence of the favorable electrostatic term, the strength of interactions also rises when metal atom and cyano ligands are involved in the overlap with bipy ligand. The strongest interaction was calculated in the platinum complex, for the geometry that has overlap of metal and cyano ligands with bipy ligand with an energy of -39.80 kcal mol(-1). The energies for similar geometries of palladiumand nickel complexes are -34.60 and -32.45 kcal mol(-1). The...se energies, remarkably, exceed the strength of the stacking interactions between organic aromatic molecules. These results can be of importance in all systems with stacking interactions, from materials to biomolecules.
Кључне речи:
Bipy complexes / DFT calculations / Interaction energy / Stacking interactionsИзвор:
Journal of Molecular Modeling, 2016, 22, 1Издавач:
- Springer, New York
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
- Qatar National Research Fund under NPRP Grant [05-318-1-063]
DOI: 10.1007/s00894-015-2888-6
ISSN: 1610-2940
PubMed: 26757913
WoS: 000369312100030
Scopus: 2-s2.0-84954419702
Институција/група
IHTMTY - JOUR AU - Sredojević, Dušan AU - Petrović, Predrag V. AU - Janjić, Goran AU - Brothers, Edward N AU - Hall, Michael B. AU - Zarić, Snežana D. PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1998 AB - The strength of the stacking interactions in the bipy complexes of nickel, palladium, and platinum, [M(CN)(2)bipy](2) (M=Ni, Pd, Pt), was calculated using the omega B97xD/def2-TZVP method. The results show that for all considered geometries, interactions are the strongest for platinum, and weakest for nickel complexes, as a result of higher dispersion contributions of platinum over the palladium and nickel complexes. It was also shown that strength of interactions considerably rises with an increase of the stacking overlap area. As a consequence of the favorable electrostatic term, the strength of interactions also rises when metal atom and cyano ligands are involved in the overlap with bipy ligand. The strongest interaction was calculated in the platinum complex, for the geometry that has overlap of metal and cyano ligands with bipy ligand with an energy of -39.80 kcal mol(-1). The energies for similar geometries of palladiumand nickel complexes are -34.60 and -32.45 kcal mol(-1). These energies, remarkably, exceed the strength of the stacking interactions between organic aromatic molecules. These results can be of importance in all systems with stacking interactions, from materials to biomolecules. PB - Springer, New York T2 - Journal of Molecular Modeling T1 - The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions VL - 22 IS - 1 DO - 10.1007/s00894-015-2888-6 ER -
@article{ author = "Sredojević, Dušan and Petrović, Predrag V. and Janjić, Goran and Brothers, Edward N and Hall, Michael B. and Zarić, Snežana D.", year = "2016", abstract = "The strength of the stacking interactions in the bipy complexes of nickel, palladium, and platinum, [M(CN)(2)bipy](2) (M=Ni, Pd, Pt), was calculated using the omega B97xD/def2-TZVP method. The results show that for all considered geometries, interactions are the strongest for platinum, and weakest for nickel complexes, as a result of higher dispersion contributions of platinum over the palladium and nickel complexes. It was also shown that strength of interactions considerably rises with an increase of the stacking overlap area. As a consequence of the favorable electrostatic term, the strength of interactions also rises when metal atom and cyano ligands are involved in the overlap with bipy ligand. The strongest interaction was calculated in the platinum complex, for the geometry that has overlap of metal and cyano ligands with bipy ligand with an energy of -39.80 kcal mol(-1). The energies for similar geometries of palladiumand nickel complexes are -34.60 and -32.45 kcal mol(-1). These energies, remarkably, exceed the strength of the stacking interactions between organic aromatic molecules. These results can be of importance in all systems with stacking interactions, from materials to biomolecules.", publisher = "Springer, New York", journal = "Journal of Molecular Modeling", title = "The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions", volume = "22", number = "1", doi = "10.1007/s00894-015-2888-6" }
Sredojević, D., Petrović, P. V., Janjić, G., Brothers, E. N., Hall, M. B.,& Zarić, S. D.. (2016). The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. in Journal of Molecular Modeling Springer, New York., 22(1). https://doi.org/10.1007/s00894-015-2888-6
Sredojević D, Petrović PV, Janjić G, Brothers EN, Hall MB, Zarić SD. The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. in Journal of Molecular Modeling. 2016;22(1). doi:10.1007/s00894-015-2888-6 .
Sredojević, Dušan, Petrović, Predrag V., Janjić, Goran, Brothers, Edward N, Hall, Michael B., Zarić, Snežana D., "The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions" in Journal of Molecular Modeling, 22, no. 1 (2016), https://doi.org/10.1007/s00894-015-2888-6 . .