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

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/Sapporo-TZ 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 stabilization of the complexes under study than electrostatic interaction between their fragments. It is demonstrated that analysis of local (topological) characteristics of the electron density distribution 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.