Synthesis, Characterization, Crystal Structure and Quantum Chemical Studies on N-Dimethyl-N'-phenyl-thiocarbamide

• Autorzy: Zhao P. S. , Qin Y. Q. , Zhang J. , Jian F. F.
• Języki publikacji: EN

Abstrakty

EN

The title compound of N-dimethyl-Nc-phenyl-thiocarbamide was synthesized and characterized by elemental analysis, IR, NMR, electronic spectra and X-ray single crystal diffraction. Quantum chemical calculations were performed by using B3LYP and HF methods with 6-311G** basis set. Both the methods well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that both methods can only predict the vibrational frequencies approximatively. The nuclear magnetic shieldings were predicted by using GIAO method and compared with experiment. The results show that, for the title compound, B3LYP/6-311G** method better predicts the 13C NMR spectra than HF/6-311G**, whereas HF/6-311G** better predicts the 1H NMR spectra than B3LYP/6-311G**. Electronic absorption spectra predicted by B3LYP/6-311G** method are closer to the experimental data and natural bond orbital analyses indicate that the absorption bands are mainly from the contribution of n → pi* and pi → pi* transitions. For the system studied here, HF/6-311G** method can not be used to obtain the electronic absorption spectra. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m 0 , Sm 0 , Hm 0 and temperatures.

Słowa kluczowe

EN

crystal structure; vibrational frequency; electronic absorption spectra; NMR spectroscopy; quantum chemical calculation

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2008
• Tom: Vol. 82, nr 11
• Strony: 2153--2165
• Opis fizyczny: Bibliogr. 29 poz., rys.

Twórcy

autor

Zhao P. S.

autor

Qin Y. Q.

autor

Zhang J.

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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