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1 Polish Journal of Chemistry

1 2009

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Synthesis, Crystal Structure, Characterization and Ab Initio Calculations on a Dicycle Pyrazoline Derivative

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Guo H. M. , Zhang J. , Zhao P. S. , Jian F. F.

Polish Journal of Chemistry

2009

tom Vol. 83, nr 2

263-274

A dicycle pyrazoline derivative, 1-acetyl-5-(2-chlorophenyl)-3,4-(a-o-chlorotolylene-cyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-Vis, fluorescence spectra and X-ray single crystal diffraction. Quantum chemical calculations were performed by using B3LYP and HF methods with 6-311G* basis set. Both methods can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that both methods can only approximatively predict the vibrational frequencies. Electronic absorption spectra predicted by B3LYP/6-311G asterisk operator method well corresponding with the experimental data and natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n → pi asterisk operator and pi → pi asterisk operator transitions. For the system studied here, HF/6-311G asterisk operator method cannot be used to obtain the electronic absorption spectra. On the basis of vibrational analysis, the thermodynamic properties of the title compound at different temperature have been calculated, revealing the correlations between C0 p,m S 0 m, H0 m and temperature.