Quantum-topological analysis of electron density in azachalcogenene crystals with aromatic substituents

Abstract

A theoretical study was carried out to investigate the topological characteristics of electron density (DFT B3LYP/6-311G(d,p) ab initio basis set) for molecules and crystal structures of azachalcogenenes with Ar-S-N=S=N-S-Ar and Ar-S-N=S=N-S-Ar aryl substituents. The characteristics of electron density were determined at the critical points (3, −1) corresponding to the S...S and Se...Se intramolecular contacts, which serve to close the S-N=S=N-S and S-N=S=N-S five-membered rings. The intermolecular interactions in crystals are described from the viewpoint of electron density analysis in the region of S…S, S…N, Se…N, and S…Hal intermolecular short contacts between the atomic pairs of interactant molecules.