Pyrazolylmethylenepyrimidinetrione: Synthesis, Characterization and DFT Analysis
Shunmugam Iniyaval1, Ramar Sivaramakarthikeyan2, Krishnaraj Padmavathy3, Vadivel Saravanan4, Chennan Ramalingan5
1Shunmugam Iniyaval, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
2Ramar Sivaramakarthikeyan, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
3Krishnaraj Padmavathy, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
4Vadivel Saravanan, Department of Chemistry, Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil (Tamil Nadu), India.
5Chennan 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: 289-295 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: A11621291S419/19©BEIESP | DOI: 10.35940/ijeat.A1162.1291S419
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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 barbituric acid tailored pyrazole chemical entity 1f was synthesized and characterized utilizing analytical and various spectroscopic techniques. Further the molecular properties of the molecule such as optimized structure, FMO analysis, electrostatic potential, Mulliken charges, and NLO characteristics were determined by subjecting 1f in to DFT calculations employing B3LYP method. The outcome imply that the target could be served in one direction as biologically important molecule/intermediate and the other direction as NLO material / an intermediate to construct better NLO materials.
Keywords: Pyrazole, Barbituric Acid, DFT, NLO.
Scope of the Article: Network Traffic Characterization and Measurements