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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 28, Number 9
BKCSDE 28(9)
September 20, 2007 

Synthesis, Crystal Structure and Density Functional Calculations
on 1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline
Pu Su Zhao, Yu Feng Li, Huan Mei Guo, Fang Fang Jian*, Xian Wang
Synthesis, Crystal structure, Density functional calculations, Electronic absorption spectra, Thermodynamic property
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.
1539 - 1544
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