A quantum topological study of the electron density in monomers and dimers of acyclic azathiens with aromatic substituents

摘要

A theoretical study of electron density, p(r), and the Laplacian (ab initio, DFT B3LYP/6-31G(d, p) basis set) has been carried out for nine molecules of azathiens with aryl substituents (Ar-N=S=N-Ar-1) and for sixteen dimers corresponding to typical arrangements of neighboring molecules in the crystal structures of Ar-N=S=N-Ar-1. A dependence was established of the values of the electron density at (3, -1) critical points in the area of inter-stack and intra-stack atom-atom contacts on the internuclear distance.