1110673-80-7Relevant academic research and scientific papers
Synthesis, crystal structure and density functional studies on 1N-phenyl-3-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-2-pyrazoline
Zhao, Pu-Su,Guo, Huan-Mei,Wang, Xian,Jian, Fang-Fang
, p. 183 - 188 (2008)
1N-Phenyl-3-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations have been carried out for the title compound by using the B3LYP method with a 6-311G** basis set. The calculated results show that the predicted geometry can reproduce well the structural parameters. The electronic absorption spectra calculated in the gas phase are better than those calculated in EtOH solvent to model the experimental electronic spectra. 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 temperatures have been calculated, revealing the correlations between C0p, m, S 0m, H0m and temperature.
