On the chemical bonding features in palladium containing compounds: A combined QTAIM/DFT topological analysis
- Авторы: Zeidabadinejad L.1,2, Dehestani M.1, Pourestarabadi S.1
- 
							Учреждения: 
							- Department of Chemistry
- Young Researchers Society
 
- Выпуск: Том 58, № 3 (2017)
- Страницы: 471-478
- Раздел: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/161247
- DOI: https://doi.org/10.1134/S0022476617030076
- ID: 161247
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Аннотация
Topological analyses of the electron density on N-benzoyl-L-pheylalanine and its palladium(II) complexes are carried out using the quantum theory of atoms in molecules (QTAIM) at the M06/6-31G(d) theoretical level. The topological parameters derived from the Bader theory are also analyzed; these are characteristics of Pd bond critical points and ring critical points. The calculated structural parameters are the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the hardness (η), the softness (S), the absolute electronegativity (χ), the electrophilicity index (ω), and the fractions of electrons transferred (ΔN) from ethylenediamine, 2,2′-bipyridine and 1,10-phenanthroline complexes to N-benzoyl-L-pheylalanine. The numerous correlations and dependences between the energy terms of the symmetry adapted perturbation theory approach, geometrical, topological, and energy parameters are detected and described.
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L. Zeidabadinejad
Department of Chemistry; Young Researchers Society
														Email: S.Pourestarabadi@Gmail.com
				                					                																			                												                	Иран, 							Kerman; Kerman						
M. Dehestani
Department of Chemistry
														Email: S.Pourestarabadi@Gmail.com
				                					                																			                												                	Иран, 							Kerman						
S. Pourestarabadi
Department of Chemistry
							Автор, ответственный за переписку.
							Email: S.Pourestarabadi@Gmail.com
				                					                																			                												                	Иран, 							Kerman						
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