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http://dx.doi.org/10.5012/bkcs.2009.30.5.1061

Comparative Studies on Two Fluoro-Substituted 2-Pyrazoline Derivatives with Experimental and Theoretical Methods  

Guo, Huan-Mei (Microscale Science Institute, Weifang College)
Wang, Xian (New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology)
Jian, Fang Fang (Microscale Science Institute, Weifang College,New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology)
Xiao, Hai Lian (New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology)
Zhao, Pu Su (New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology)
Publication Information
Bulletin of the Korean Chemical Society / v.30, no.5, 2009 , pp. 1061-1066 More about this Journal
Abstract
Two fluoro-substituted 2-pyrazoline derivatives, 1-phenyl-3-(4-methoxyphenyl)-5-(4-fluorophenyl)-2-pyrazoline (1) and 1-phenyl-3-(4-methoxyphenyl)-5-(2-fluoro-phenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV-Vis and fluorescence spectra. The crystal structure of 1 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 (NPA) 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 very approximate with the experimental ones. Comparative studies on 1 and 2 indicate that the location change of fluorine atom in 5-position phenyl ring of 2-pyrazoline does not make significant change of geometries and electronic transition bands, but it leads to evident change of atomic charge distributions and peak intensities of UV and fluorescence spectra.
Keywords
Crystal structure; DFT calculation; Atomic charge distribution; Electronic spectra; Fluores-cence spectra;
Citations & Related Records
Times Cited By KSCI : 2  (Citation Analysis)
Times Cited By Web Of Science : 1  (Related Records In Web of Science)
Times Cited By SCOPUS : 1
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