Synthesis, Characterization and DFT Analysis of Benzimid azolyl Pyrazoly Lacrylonitrile
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, 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: 266-271 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: A11581291S419/19©BEIESP | DOI: 10.35940/ijeat.A1158.1291S419
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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 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.
Keywords: HOMO-LUMO, Electrophilicity Index, NLO.
Scope of the Article: Network Traffic Characterization and Measurements