Synthesis and Density Functional Theory Analysis of Pyrazole Integrated Pyrimidinetrione

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.