Novel Benzimidazole Bejeweled Pyrazole: Synthesis, Characterization and Density Functional Theory Analysis
Ramar Sivaramakarthikeyan1, Krishnaraj Padmavathy2, Vadivel Saravanan3, Chennan Ramalingana4
1Ramar Sivaramakarthikeyan, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
2Krishnaraj Padmavathy, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
3Vadivel Saravanan, Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
4Chennan Ramalingan, Department of Chemistry, School of 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: 260-265 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: A11571291S419/19©BEIESP | DOI: 10.35940/ijeat.A1157.1291S419
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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 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.
Keywords: Knoevenagel Condensation, DFT, NLO, Pyrazole, Benzimidazole.
Scope of the Article: Digital Signal Processing Theory