Pyrazolylmethylenepyrimidinetrione: Synthesis, Characterization and DFT Analysis

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.