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Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (11): 1811-1814    DOI: 10.3866/PKU.WHXB20071130
Note     
DFT Study on the Unsaturated Germylenoid H2C=GeLiCl
LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo
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
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Abstract  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.

Key wordsUnsaturated germylenoid H2C=GeLiCl      DFT      Isomerization     
Received: 21 May 2007      Published: 06 August 2007
MSC2000:  O641.12  
Corresponding Authors: LI Wen-Zuo     E-mail: liwenzuo@ytu.edu.cn
Cite this article:

LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo. DFT Study on the Unsaturated Germylenoid H2C=GeLiCl. Acta Physico-Chimica Sinica, 2007, 23(11): 1811-1814.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20071130     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2007/V23/I11/1811

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