Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (01): 121-125.doi: 10.3866/PKU.WHXB20090122

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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   

  1. 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
  • Received:2008-07-21 Revised:2008-10-10 Published:2008-12-31
  • Contact: LI Wen-Zuo E-mail:liwenzuo2004@126.com

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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 words: Germylenoid H2GeClMgCl, B3LYP, QCISD, Isomerization, Solvent effect

MSC2000: 

  • O641.12