Two 2-pyrazoline derivatives of 1-phenyl-3-(4-chlorophenyl)-5-(2-chlorophenyl)-2-pyrazoline (1) and 1-phenyl-3-(4-methylphenyl)-5-(2-chlorophenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV-Vis, and fluorescence spectra. The crystal structure of 2 has been determined by X-ray single crystal diffraction. For the two compounds, density functional theory (DFT) calculations of the structures and natural population atomic charge analysis have been performed at B3LYP/6-311G** level of theory. By using TD-DFT method, electron spectra of 1 and 2 have been predicted, which are in good agreement with the experimental ones. Comparative studies on 1 and 2 indicate that the change of substituted groups in 3-phenyl ring of pyrazoline ring will change the peak intensity and peak locations both in electron spectra and fluorescence spectra.
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