Experimental and Density Functional Studies on Two Substituted 1H-Benzimidazoles

• Autorzy: Zhao P. , Yu H. , Jian F. , Wang X.
• Języki publikacji: EN

Abstrakty

EN

Two substituted 1H-benzimidazoles, 2-(4-chlorophenyl)-1H-benzimidazole and 1-(2- chlorobenzyl)-2-(2-chlorophenyl)-1H-benzimidazole, have been synthesized and characterized by elemental analysis, IR and UV-Vis spectra. An extended MO calculations using density functional theory (DFT) at B3LYP/6-311G** level have been carried out on the two compounds. Comparison of the experiments with the calculated results suggests that the optimized geometries can well reproduce the molecular structures. Atomic charge distributions show that both of the title compounds are potential ligands to coordinate with metallic ions. Natural population analyses indicate that the electronic transitions corresponding to electronic spectra are mainly derived from the contribution of bands pi--pi*. Thermodynamic properties of the two title compounds at different temperatures have also been calculated on the basis of vibration analyses.

Słowa kluczowe

EN

DFT calculations; atomic charge distributions; electronic spectra; thermodynamic property

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2007
• Tom: Vol. 81, nr 8
• Strony: 1511--1519
• Opis fizyczny: Bibliogr. 16 poz., rys.

Twórcy

autor

Zhao P.

autor

Yu H.

autor

Jian F.

autor

Wang X.

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

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