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Acta Physico-Chimica Sinica  2008, Vol. 24 Issue (05): 901-904    DOI: 10.3866/PKU.WHXB20080529
Note     
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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Abstract  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.

Key wordsSilylenoid H2SiClBeCl      B3LYP      QCISD      Isomerization     
Received: 02 November 2007      Published: 17 March 2008
MSC2000:  O641.12  
Corresponding Authors: LI Wen-Zuo     E-mail: 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. Acta Physico-Chimica Sinica, 2008, 24(05): 901-904.

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http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20080529     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2008/V24/I05/901

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