Structure and spectroluminescence properties of derivatives of 1,8-naphthoylene-1',2-benzimidazole with substituents of various electronic types

Abstract

A series of quantum-chemical calculations using the CNO SCF CI method were carried out to account for the nontraditional influence of substituents of various electronic types on the spectroluminescence characteristics of naphthoylenebenzimidazole. It is shown that the principal direction of electron-density redistribution during excitation of this molecule is the charge transfer from its benzene fragment to its naphthalene fragment, and the most appreciable change in spectrofluorescence characteristics compared to the unsubstituted compound is achieved by introducing electron-donor substituents into the benzimidazole fragment, and in electronacceptor characteristics, into the naphthalene fragment of the naphthoylenebenzimidazole molecule.