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 palla-dium(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 (￡'шмо),the hardness (η),the softness (S),the absolute electronegativity (x),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.