Experimental and Theoretical Study on4-Phenyl-3-[(1,2,4-triazol-1-yl)methyl]-triazole-5-thione

• Autorzy: Jian F. , Zhao P. , Bai Z. , Cai Z.
• Języki publikacji: EN

Abstrakty

EN

The title compound, 4-phenyl-3-[(1,2,4-triazol-1-yl)methyl]-triazole-5-thione, was synthesized and characterized by elemental analysis, IR and electronic spectra. Density functional theory calculations of the structure, natural bond orbital and thermodynamic functions of the title compound were performed at B3LYP/6-311G** level of theory. Vibrational frequencies were predicted, assigned, compared with the experimental values, and they are supported each other. Electronic absorption spectra were calculated by the time-dependent density functional theory (TD-DFT), which indicates that the two absorption bands aremainly derived from the contribution of bands pi--pi*. The calculation of the second order optical nonlinearity was carried out with PM3 semi-empirical method that resulted in the molecular hyperpolarizability equal to 4.397x10-30 esu.

Słowa kluczowe

EN

density functional theory; vibrational frequencies; electronic absorption spectra; second order optical nonlinearity

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2006
• Tom: Vol. 80, nr 2
• Strony: 325--333
• Opis fizyczny: Bibliogr. 28 poz.

Twórcy

autor

Jian F.

autor

Zhao P.

autor

Bai Z.

autor

Cai Z.

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

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