Open AccessSynthesis, Characterization and DFT Analysis of Benzimidazolylpyrazolylacrylonitrile
Author(s) -
Ramar Sivaramakarthikeyan,
Krishnaraj Padmavathy,
Shunmugam Iniyaval,
Chennan Ramalingan
Publication year - 2019
Publication title -
international journal of engineering and advanced technology
Language(s) - English
Resource type - Journals
ISSN - 2249-8958
DOI - 10.35940/ijeat.a1158.1291s419
Subject(s) - hyperpolarizability , benzimidazole , dipole , characterization (materials science) , molecule , computational chemistry , pyrazole , materials science , moment (physics) , chemistry , nanotechnology , stereochemistry , organic chemistry , physics , polarizability , classical mechanics
A novel heterocyclic molecule possessing two important scaffolds such as pyrazole and benzimidazole was synthesized and the structure of the same was corroborated based on analytical and spectroscopic techniques. The molecular structure of 6 was optimized; FMO energies associated properties were calculated. The hyperpolarizability (βtot) and electric dipole moment (μtot) of 6 were computed. When compared to urea, the β was 7.6 times superior, which validate the target 6 may serve as a candidate for NLO applications.