Novel Benzimidazole Bejeweled Pyrazole: Synthesis, Characterization and Density Functional Theory Analysis

Abstract

A novel benzimidazole festooned pyrazolyl acrylonitrile 6 has been synthesized with a good yield via Knoevenagel condensation method and the structure has been elucidated based on analytical and spectroscopic methods. DFT-B3LYP calculation with 6-311 G(d,p) basis set has been performed for optimization of the structure and to determine their structural - energy parameters. The HOMO –LUMO analysis and polarizability cum hyper polarizability values ensure compound 6 is likely to be NLO material that could also find use in solar cells. Besides, the electronic properties and the structural cores imply that the molecule could also serve as bioagent.