Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Synthesis, Crystal Structure and Density Functional Calculations on 1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline

  • Zhao, Pu Su (New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology) ;
  • Li, Yu Feng (New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology) ;
  • Guo, Huan Mei (Department of Chemistry, Weifang University) ;
  • Jian, Fang Fang (New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology) ;
  • Wang, Xian (New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology)
  • Published : 2007.09.20
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Abstract

1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between ,C0p,m,S0m,H0m and temperature.

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References

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