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Molecules 2008, 13(9), 2039-2048; doi:10.3390/molecules13092039

Synthesis, IR Spectra, Crystal Structure and DFT Studies on 1-Acetyl-3-(4-Chlorophenyl)-5-(4-Methylphenyl)-2-Pyrazoline

1 Microscale Science institute, Weifang College, Weifang Shandong 261061, P. R. China 2 Department of Chemistry, Weifang College, Weifang Shandong 261061, P. R. China 3 New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, P. R. China
* Author to whom correspondence should be addressed.
Received: 31 July 2008 / Revised: 19 August 2008 / Accepted: 25 August 2008 / Published: 1 September 2008
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1-Acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional (DFT) calculations have been carried out for the title compound by using the B3LYP method at the 6-311G** basis set level. The calculated results show that the predicted geometry can reproduce well the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they are supported each other. 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 temperatures.
Keywords: Synthesis; Crystal structure; Vibrational frequency; DFT Synthesis; Crystal structure; Vibrational frequency; DFT
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Guo, H.-M.; Wang, L.-T.; Zhang, J.; Zhao, P.-S.; Jian, F.-F. Synthesis, IR Spectra, Crystal Structure and DFT Studies on 1-Acetyl-3-(4-Chlorophenyl)-5-(4-Methylphenyl)-2-Pyrazoline. Molecules 2008, 13, 2039-2048.

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