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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2007,Vol.23>> Issue(11)>> 1811-1814     doi: 10.3866/PKU.WHXB20071130         中文摘要
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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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.

Keywords: Unsaturated germylenoid H2C=GeLiCl   DFT   Isomerization  
Received: 2007-05-21 Accepted: 2007-06-06 Publication Date (Web): 2007-08-06
Corresponding Authors: LI Wen-Zuo Email: 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[J]. Acta Phys. -Chim. Sin., 2007,23 (11): 1811-1814.    doi: 10.3866/PKU.WHXB20071130
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