Theoretical Study on the COCl2…NH3 and COCl2…H2S Complexes

Chem. J. Chinese Universities

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Theoretical Study on the COCl₂…NH₃ and COCl₂…H₂S Complexes

WU Gong-Bing, YU Jian-Kang, WU Di, SUN Chia-Chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2005-11-19 Revised:1900-01-01 Online:2006-11-10 Published:2006-11-10
Contact: WU Di

Abstract

Abstract: By means of ab initio calculations of MP2/aug-cc-pvtz method, the optimized geometries and frequencies of the COCl₂…NH₃ and COCl₂…H₂S complexes are obtained. The basis set superposition error(BSSE) was also considered according to the counterpoise(CP) method proposed by Boys and Bernardi. Four stationary structures of COCl₂…NH₃ and two stationary structures of COCl₂…H₂S were found. The found stationary structures can be divided into two types. In complexes Ⅰ, Ⅱ, Ⅴ the monomer lies with N(S)…C contact. In complexes Ⅲ, Ⅳ, Ⅵ the monomer lies with almost linear N(S)…Cl—C contact. The interaction energies of the first type are larger than the second type, so it's more stationary. Complex Ⅰ is the most stationary one in all of the six complexes.

Key words: Ab inito calculation, Complex, Weak interactions, Basis Set Superposition Error(BSSE)

CLC Number:

O641

TrendMD:

WU Gong-Bing, YU Jian-Kang, WU Di, SUN Chia-Chung. Theoretical Study on the COCl₂…NH₃ and COCl₂…H₂S Complexes[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study on the COCl₂…NH₃ and COCl₂…H₂S Complexes

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