Synthesis and Density Functional Theory Analysis of Pyrazole Integrated Pyrimidinetrione
Shunmugam Iniyaval1, Krishnaraj Padmavathy2, Ramar Sivaramakarthikeyan3, Chennan Ramalingan4
1Shunmugam Iniyaval, Department of Chemistry, Advanced Sciences, Kalaslaingam 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.
3Ramar Sivaramakarthikeyan, 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: 283-288 | Volume-9 Issue-1S4 December 2019 | Retrieval Number: A11611291S419/19©BEIESP | DOI: 10.35940/ijeat.A1161.1291S419
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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 pyrazole integrated pyrimidinetrione 6 has been synthesized and its structure has been established employing physical and analytical techniques such as IR and NMR spectroscopy. Further, density functional theory studies such as geometry optimization, FMOs, MEP, Mulliken population and NLO analyses of the synthesized compound 6 have been carried out using DFT – B3LYP [6-311++G(d,p)] method and the results obtained have been discussed.
Keywords: Pyrazole, Barbituric acid, Density Functional Theory.
Scope of the Article: Database Theory and Application