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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2008,Vol.24>> Issue(05)>> 901-904     doi: 10.3866/PKU.WHXB20080529         中文摘要
Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl
LI Wen-Zuo; CHENG Jian-Bo; GONG Bao-An; YU Jian-Kang; SUN Jia-Zhong
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
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The silylenoid H2SiClBeCl was studied using DFT B3LYP and QCISD methods. Geometry optimization calculations indicated that H2SiClBeCl had three equilibrium configurations, in which the tetrahedral structure was the lowest in energy and was the most stable structure. The transition states for isomerization reactions of H2SiClBeCl were located and the energy barriers were calculated. For the most stable one, the infrared spectrumhad been simulated.

Keywords: Silylenoid H2SiClBeCl   B3LYP   QCISD   Isomerization  
Received: 2007-11-02 Accepted: 2008-01-09 Publication Date (Web): 2008-03-17
Corresponding Authors: LI Wen-Zuo Email: liwenzuo2004@126.com


Cite this article: LI Wen-Zuo; CHENG Jian-Bo; GONG Bao-An; YU Jian-Kang; SUN Jia-Zhong. Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl[J]. Acta Phys. -Chim. Sin., 2008,24 (05): 901-904.    doi: 10.3866/PKU.WHXB20080529
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