Molecular Structure, Vibrational Spectra and theoretical HOMO-LUMO analysis of (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-pyrazole by DFT Method

摘要

The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and characterized by FT-IR and 1H NMR. The optimized molecular geometry, bond length, atomic charges, bond angle, harmonic Vibrational frequencies of title compound have been investigated by density functional theory (DFT) using standard B3LYP method with 6-311++G (d, p) basic set .The parameters depending on HOMO, LUMO such as Electronic Chemical potential, Chemical softness, Global electrophilicity, index Global hardness are also been studied. Finally molecular electrostatic potential was studied to determine the reactive sites within molecule. The result indicates a high correlation between the theoretical and experimental values.