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
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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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Об авторах
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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