Warianty tytułu
Języki publikacji
Abstrakty
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.
Czasopismo
Rocznik
Tom
Strony
1735-1735
Opis fizyczny
–1742, Bibliogr. 22 poz., rys.
Twórcy
autor
autor
autor
autor
autor
- New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, P. R. China, zhaopusu@163.com
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ5-0017-0006