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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2009,Vol.25>> Issue(01)>> 121-125     doi: 10.3866/PKU.WHXB20090122         中文摘要
Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution
LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong
Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, Shandong Province, P. R. China; State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130021, P. R. China
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The germylenoid H2GeClMgCl was studied by using density functional theory (DFT) and quadratic configuration interaction with single and double excitations (QCISD) method for the gas phase and in five solvents. Geometry optimization calculations indicated that H2GeClMgCl had three equilibrium configurations and the p-complex structure was the lowest in energy and was the most stable structure. The solvent effect on the geometries, energies, and isomerization reactions were discussed. The infrared spectrum was simulated for the most stable structure.

Keywords: Germylenoid H2GeClMgCl   B3LYP   QCISD   Isomerization   Solvent effect  
Received: 2008-07-21 Accepted: 2008-10-10 Publication Date (Web): 2008-11-17
Corresponding Authors: LI Wen-Zuo Email: liwenzuo2004@126.com


Cite this article: LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong. Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution[J]. Acta Phys. -Chim. Sin., 2009,25 (01): 121-125.    doi: 10.3866/PKU.WHXB20090122
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