title: Experimental and theoretical comparative studies on two 2-pyrazoline derivatives.
abstract: Two 2-pyrazoline derivatives of 1-phenyl-3-(4-methylphenyl)-5-phenyl-2-pyrazoline (1) and 1-phenyl-3-(4-methylphenyl)-5-(2,4-dichlorophenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV-vis and fluorescence spectroscopy. 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 suggests the B3LYP/6-311G** method can approximately simulate the electron spectra for the system presented here. Comparative studies on 1 and 2 indicate that the change of substituent in 5-phenyl ring of pyrazoline ring influences the peak location and intensity in electronic and fluorescence spectra.
authors: Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Teachers College, Huaian, Jiangsu 223300, PR China. zhaopusu@163.com
authors: Pusu
authors: P
authors: Zhao
authors: Rongqing
authors: R
authors: Li
authors: Hongyan
authors: H
authors: Wang
authors: Fangfang
authors: F
authors: Jian
authors: Huanmei
authors: H
authors: Guo
mesh_terms: D003461:Crystallography; D008954:Models, Biological; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D011720:Pyrazoles / Q000737:chemistry*; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: C545071:1-phenyl-3-(4-methylphenyl)-5-(2,4-dichlorophenyl)-2-pyrazoline; C545070:1-phenyl-3-(4-methylphenyl)-5-phenyl-2-pyrazoline; D011720:Pyrazoles