title: Crystal structure, spectra properties and comparative studies on a 2-pyrazoline derivative.
abstract: A 2-pyrazoline derivation of 1-phenyl-3-(4-methylphenyl)-5-(3,4-dimethyl phenyl)-2-pyrazoline has been characterized by X-ray single crystal diffraction, UV-vis and fluorescence spectroscopy. For the title compound, density functional theory (DFT) calculations of the structure and natural population atomic charge analysis have been performed at B3LYP/6-311G** level of theory. By using TD-DFT method, electron spectra of the title compound have been predicted, which suggest the B3LYP/6-311G** method can approximately simulate the electron spectra for the system presented here. Comparative studies on the title compound with 1-phenyl-3-(4-methylphenyl)-5-phenyl-2-pyrazoline indicate that introducing electron-donating groups in 5-phenyl ring of pyrazoline ring influences the peak location and intensity in electronic and fluorescence spectra.
authors.affiliation: New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao, Shandong 266042, PR China. zhaopusu@163.com
authors.forename: Pusu
authors.initials: P
authors.lastname: Zhao
authors.forename: Shusheng
authors.initials: S
authors.lastname: Zhou
authors.forename: Zhiyan
authors.initials: Z
authors.lastname: Guo
authors.forename: Yuan
authors.initials: Y
authors.lastname: Zhu
mesh_terms: D000042:Absorption; D018360:Crystallography, X-Ray; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D011720:Pyrazoles / Q000737:chemistry*; D013050:Spectrometry, Fluorescence; D013816:Thermodynamics
chemical_list: C545070:1-phenyl-3-(4-methylphenyl)-5-phenyl-2-pyrazoline; D011720:Pyrazoles