Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles

Abstract

This chapter discusses about the spectral and theoretical aspects of selected benzimidazole and 2-phenyl substituted benzimidazole molecules. The synthesis of these benzimidazoles was reported in many methods by the reaction between o-phenylenediamine with formic acid, aromatic aldehydes and N-benzylbezene-1,2-diamine in presence of oxidant tert-butyl hydroperoxide (TBHP). The spectral analysis of these molecules mainly such as UV-visible, fluorescence in solvents will be included in this chapter and discussed about the absorption, fluorescence maximum, conjugation, transition. Further the optimized structure of these molecules will be given using Gaussian 09 W (DFT 6-31G method). And also will be discussed about structural parameters, highest occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) energy energy values, natural bond orbital (NBO), molecular electrostatic potential map (ESP). Many benzimidazole molecules having tautomers in the structure will be explained with the help of theoretical parameters to describe the structural properties.

Spectroscopic, computational, cytotoxicity, and docking studies of 6‐bromobenzimidazole as anti‐breast cancer agent

“…The electrophilicity ( ω ) scale created by Domingo et al 58 may be used to classify organic compounds as strong electrophiles ( ω > 1.5 eV), moderate electrophiles (0.8 < ω < 1.5 eV), and marginal electrophiles ( ω < 0.8 eV). In comparison to other analogous structures, 59–61 the electrophilicity index ( ω ) for the compound under investigation was determined to be 3.1008 in the gas phase and 3.1333 eV in the DMSO. These findings indicate that the chemical is a good electrophile.…”