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Citation: LI Wen-Zuo, CHENG Jian-Bo, LI Qing-Zhong, NG Bao-An, SUN Jia-Zhong. Structures and Isomerization Reactions of the Germylenoid H₂GeClMgCl in Solution[J]. Acta Physico-Chimica Sinica, ;2009, 25(01): 121-125. doi: 10.3866/PKU.WHXB20090122 shu

Structures and Isomerization Reactions of the Germylenoid H₂GeClMgCl in Solution

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 Date: 21 July 2008
Available Online: 17 November 2008

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.
- Germylenoid H2GeClMgCl; B3LYP; QCISD; Isomerization; Solvent effect
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution

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通讯作者: 陈斌, bchen63@163.com

Structures and Isomerization Reactions of the Germylenoid H₂GeClMgCl in Solution