ON THE CHEMICAL BONDING FEATURES IN PALLADIUM CONTAINING COMPOUNDS: A COMBINED QTAIM/DFT TOPOLOGICAL ANALYSIS
L. Zeidabadinejad1,2, M. Dehestani1, S. Pourestarabadi1
1Shahid Bahonar University of Kerman, Kerman, Iran
S.Pourestarabadi@Gmail.com
2Young Researchers Society, Kerman, Iran
Ключевые слова: SAPT, QTAIM, charge transfer, the Bader theory
Страницы: 499-505
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 ( E HOMO), the lowest unoccupied molecular orbital energy ( E LUMO), the hardness (h), the softness ( S ), the absolute electronegativity (c), the electrophilicity index (w), and the fractions of electrons transferred (D N ) 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.
DOI: 10.15372/JSC20170307 |
