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Acta Physico-Chimica Sinica  2009, Vol. 25 Issue (01): 121-125    DOI: 10.3866/PKU.WHXB20090122
Article     
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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Abstract  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.

Key wordsGermylenoid H2GeClMgCl      B3LYP      QCISD      Isomerization      Solvent effect     
Received: 21 July 2008      Published: 17 November 2008
MSC2000:  O641.12  
Corresponding Authors: LI Wen-Zuo     E-mail: 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. Acta Physico-Chimica Sinica, 2009, 25(01): 121-125.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20090122     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2009/V25/I01/121

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