ON THE CHEMICAL BONDING FEATURES IN PALLADIUM CONTAINING COMPOUNDS: A COMBINED QTAIM/DFT TOPOLOGICAL ANALYSIS

摘要

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 (eta), the softness (S), the absolute electronegativity (chi), the electrophilicity index (omega), and the fractions of electrons transferred (Delta 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.