مهدی اسرافیلی دیزجی

The aim of this work is to study the possible cooperative effects between Z···N and X···π interactions (Z=Cl, S, P and X=Cl, Br) in some model complexes, where both these interactions coexist. The nature of the interactions in these complexes is characterized by means of molecular electrostatic potential (MEP), electron localization function (ELF), quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. According to the results, the formation of a Z···N interaction in these systems makes a significant shortening of X···π distance. The cooperative enhancement of the X···π bonding in the ternary complexes depend on the strength of the Z···N interaction, and it becomes larger in the order Z= Cl > S > P. The mechanism of the cooperativity between the Z···N and X···π interactions is studied using the parameters derived from the QTAIM and NBO analyses.