Synthesis, Characterization and ab initio Calculations on 1-Phenyl-3-p-fluorophenyl-5-p-methoxyphenyl-2-pyrazoline

• Autorzy: Zhao P. S. , Li Y. F. , Guo H. M. , Wang X. , Jian F. F.
• Języki publikacji: EN

Abstrakty

EN

1-Phenyl-3-p-fluorophenyl-5-p-methoxyphenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Ab initio calculations for the title compound have been carried out and the calculated results show that HF/6-311G** method can well reproduce the structural parameters. The theoretical electronic absorption spectra have been predicted by using 6-311G** and 6-311++G** basis sets and compared with the experimental values, indicating that HF-CIS method can well predict electronic absorption spectra for the system studied here. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between C 0 p,m , S 0 m , H 0 m and temperature.

Słowa kluczowe

EN

synthesis; crystal structure; ab initio calculations; electronic absorption spectra; thermodynamic properties

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2007
• Tom: Vol. 81, nr 10
• Strony: 1735--1735
• Opis fizyczny: –1742, Bibliogr. 22 poz., rys.

Twórcy

autor

Zhao P. S.

autor

Li Y. F.

autor

Guo H. M.

autor

Wang X.

autor

Jian F. F.

• New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, P. R. China,

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