Theoretical study of metal ligand aromatic cation-pi interactions of [Co(NH3)(6)](3+) with benzene
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2002
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In this work, density functional theory calculations on geometries and energies of all possible conformers of the [Co(NH3)(6)](3+)-C6H6 cation-pi complex are described. The calculations show that stationary points are several eta(2) and the eta(3) structures. The most stable eta(3) structure has bonding energy, after basis set superposition error correction, of 32.18 kcal/mol. The energies of eta(3) structures are similar; also, the energies of 712 structures are similar while the difference in energy between eta(3) and the eta(2) structures is about 2 kcal/mol. This indicates a possibility for various orientations of the benzene ring with respect to interacting ligands in the case of metal ligand aromatic cation-pi (MLACpi) interactions and a possibility for the existence of these interactions in different molecular systems. (C) 2002 Wiley Periodicals, Inc.
Ključne reči:
cation-pi interactions / metal complexes / benzene / DFT calculationsIzvor:
International Journal of Quantum Chemistry, 2002, 87, 6, 354-359Izdavač:
- John Wiley & Sons Inc, Hoboken
DOI: 10.1002/qua.10123
ISSN: 0020-7608
WoS: 000174786500002
Scopus: 2-s2.0-0037023832
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Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Zmiric, A AU - Milčić, Miloš K. AU - Zarić, Snežana D. PY - 2002 UR - https://cherry.chem.bg.ac.rs/handle/123456789/486 AB - In this work, density functional theory calculations on geometries and energies of all possible conformers of the [Co(NH3)(6)](3+)-C6H6 cation-pi complex are described. The calculations show that stationary points are several eta(2) and the eta(3) structures. The most stable eta(3) structure has bonding energy, after basis set superposition error correction, of 32.18 kcal/mol. The energies of eta(3) structures are similar; also, the energies of 712 structures are similar while the difference in energy between eta(3) and the eta(2) structures is about 2 kcal/mol. This indicates a possibility for various orientations of the benzene ring with respect to interacting ligands in the case of metal ligand aromatic cation-pi (MLACpi) interactions and a possibility for the existence of these interactions in different molecular systems. (C) 2002 Wiley Periodicals, Inc. PB - John Wiley & Sons Inc, Hoboken T2 - International Journal of Quantum Chemistry T1 - Theoretical study of metal ligand aromatic cation-pi interactions of [Co(NH3)(6)](3+) with benzene VL - 87 IS - 6 SP - 354 EP - 359 DO - 10.1002/qua.10123 ER -
@article{ author = "Zmiric, A and Milčić, Miloš K. and Zarić, Snežana D.", year = "2002", abstract = "In this work, density functional theory calculations on geometries and energies of all possible conformers of the [Co(NH3)(6)](3+)-C6H6 cation-pi complex are described. The calculations show that stationary points are several eta(2) and the eta(3) structures. The most stable eta(3) structure has bonding energy, after basis set superposition error correction, of 32.18 kcal/mol. The energies of eta(3) structures are similar; also, the energies of 712 structures are similar while the difference in energy between eta(3) and the eta(2) structures is about 2 kcal/mol. This indicates a possibility for various orientations of the benzene ring with respect to interacting ligands in the case of metal ligand aromatic cation-pi (MLACpi) interactions and a possibility for the existence of these interactions in different molecular systems. (C) 2002 Wiley Periodicals, Inc.", publisher = "John Wiley & Sons Inc, Hoboken", journal = "International Journal of Quantum Chemistry", title = "Theoretical study of metal ligand aromatic cation-pi interactions of [Co(NH3)(6)](3+) with benzene", volume = "87", number = "6", pages = "354-359", doi = "10.1002/qua.10123" }
Zmiric, A., Milčić, M. K.,& Zarić, S. D.. (2002). Theoretical study of metal ligand aromatic cation-pi interactions of [Co(NH3)(6)](3+) with benzene. in International Journal of Quantum Chemistry John Wiley & Sons Inc, Hoboken., 87(6), 354-359. https://doi.org/10.1002/qua.10123
Zmiric A, Milčić MK, Zarić SD. Theoretical study of metal ligand aromatic cation-pi interactions of [Co(NH3)(6)](3+) with benzene. in International Journal of Quantum Chemistry. 2002;87(6):354-359. doi:10.1002/qua.10123 .
Zmiric, A, Milčić, Miloš K., Zarić, Snežana D., "Theoretical study of metal ligand aromatic cation-pi interactions of [Co(NH3)(6)](3+) with benzene" in International Journal of Quantum Chemistry, 87, no. 6 (2002):354-359, https://doi.org/10.1002/qua.10123 . .