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Citation: LI Wen-Zuo, TAN Hai-Na, XIAO Cui-Ping, NG Bao-An, CHENG Jian-Bo. DFT Study on the Unsaturated Germylenoid H₂C=GeLiCl[J]. Acta Physico-Chimica Sinica, ;2007, 23(11): 1811-1814. doi: 10.3866/PKU.WHXB20071130 shu

DFT Study on the Unsaturated Germylenoid H₂C=GeLiCl

1.
Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, Shandong Province, P. R. China; Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, P. R. China

Received Date: 21 May 2007
Available Online: 6 August 2007

The unsaturated germylenoid H2C=GeLiCl was studied by using the DFT method at the B3LYP/6-311G(d,p) level of theory. Geometry optimization calculations indicated that H2C=GeLiCl had three equilibrium configurations, in which the non-planar p-complex was lowest in energy and was the most stable structure. The transition states for isomerization reactions of H2C=GeLiCl were located and the energy barriers were calculated. For the most stable structure, the vibrational frequencies and infrared intensities had been predicted.
- Unsaturated germylenoid H2C=GeLiCl; DFT; Isomerization
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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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DFT Study on the Unsaturated Germylenoid H2C=GeLiCl

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通讯作者: 陈斌, bchen63@163.com

DFT Study on the Unsaturated Germylenoid H₂C=GeLiCl