Synthesis and Density Functional Theory Studies of Novel Heterocycle Tethered with Pyrazole and Benzimidazole Structural Motifs
Ramar Sivaramakarthikeyan1, Krishnaraj Padmavathy2, Shunmugam Iniyaval3, Chennan Ramalingan4
1Ramar Sivaramakarthikeyan, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
2Krishnaraj Padmavathy, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
3Shunmugam Iniyaval, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
4Chennan Ramalingan, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
Manuscript received on 23 November 2019 | Revised Manuscript received on 17 December 2019 | Manuscript Published on 30 December 2019 | PP: 272-277 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: 11591291S419/19©BEIESP | DOI: 10.35940/ijeat.A1159.1291S419
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: A novel heterocyclic chemical entity, 2-(1H-benzo[d]imidazol-2-yl)-3-(3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)acrylonitrile) (1f) has been synthesized and characterized. Computational studies were carried out using Gaussian 9 program with DFT/B3LYP/6311(++G) basis set. The structural optimization was computed successfully. Further, HOMO–LUMO analysis promises the incidence of inter electron transfer within the molecule. The theoretically determined hyperpolarizability value is nearly 9.5 times better than standard urea, suggesting its future utility as an efficient NLO optic material or its utility as an effective intermediate to construct better NLO materials.
Keywords: Pyrazole, Imidazole, DFT, NLO.
Scope of the Article: Database Theory and Application