Synthesis, Characterization and DFT Calculations of a Novel Pyrazole Derivative 4-(1-Phenyl-5-(p-Tolyl)-2,5-Dihydro-1H-Pyrazol-3-Yl)Benzo[c][1,2,5]Oxadiazole

Abstract

s Heterocyclic compounds like pyrazoline was synthesized along to the reaction of phenyl hydrazine hydrochloride with 3-(benzo [c][1,2,5] oxadiazol-4-yl)-1-phenylprop-2-en-1-one undergoing in reflux condition. This compound going to begood yields.A thoroughly fresh compound wasindicating by IR, 1H, and 13C elemental analysis. Stimulate the calculated HOMO/LUMO, MEP and mulliken population analysis and NLO was compare to the experimental analysis of this data. The optimized theoretical structure parameters betide collate to the satisfied assent with the experimental structure. Keywords: Pyrazoline, Heterocycles, NLO, HOMO/LUMO, Optimized structure, Mulliken charges. Graphical Abstract