Synthesis, crystal structure, electronic spectra and density functional studies on 1N-phenyl-3-(3,4-dichlorophenyl)-5-phenyl-2-pyrazoline

Abstract

1N-Phenyl-3-(3,4-dichlorophenyl)-5-phenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-vis and X-ray single crystal diffraction studies. Density functional calculations have been carried out for the compound by using B3LYP method at 6-311G** basis set. The calculated results show that the predicted geometry resembles the structural parameters. The electronic absorption spectra calculated in gas phase are better than those calculated in EtOH solvent to model the experimental electronic spectra and the Natural Bond Orbital (NBO) analyses suggest that the above electronic transitions are mainly assigned to π → π* transitions. On the basis of vibrational analyses, the thermodynamic properties of the compound at different temperature have been calculated, revealing the correlations between C⁰p, m, S⁰m and temperature.