Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

Abstract

The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (TD-DFT) in the gas phase and two different polarity solvents. This obtained theoretical UV-Visible absorption results are in acceptable concurrence with the UV-Visible absorption experimental results. The solvent effect on wavelength of absorption also been reported. The frontier molecular orbital, MESP and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Theses result shows molecule possesses good strength and stability.