Dimethyl selenide complexes with compounds of Group IIIA elements: Electron density redistribution and interaction energy partitioning

Abstract

Molecular structures of dimethyl selenide complexes with AX3 (A = B, Al, Ga, In; X = H, Me) compounds of Group IIIA elements were calculated by the PBE1PBE/SapporoTZ method. A complex approach to study the nature of interactions is proposed, which involves analysis of electron localization/delocalization characteristics and their influence on charge transfer and energy effects of complexation. It is shown that electron sharing is more important for stabiliza tion of the complexes under study than electrostatic interaction between their fragments. It is demonstrated that analysis of local (topological) characteristics of the electron density distribu tion is insufficient to discover similarity/dissimilarity in the nature of some complexes. The energies of interaction in the complexes under study are mainly composed of the contributions of Se atom as active center of the donor molecule and the entire acceptor molecule. Energy characteristics of local interaction between Se atom and Group IIIA element atom are not representative. © 2014 Springer Science+Business Media, Inc.