类硅烯H2SiClBeCl的结构及异构化反应

doi:10.3866/PKU.WHXB20080529

Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (05): 901-904.doi: 10.3866/PKU.WHXB20080529

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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

Received:2007-11-02 Revised:2008-01-09 Published:2008-05-05
Contact: LI Wen-Zuo E-mail:liwenzuo2004@126.com

Abstract

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 words: Silylenoid H2SiClBeCl, B3LYP, QCISD, Isomerization

MSC2000:

O641.12

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.

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Structures and Isomerization Reactions of the Silylenoid H₂SiClBeCl

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Structures and Isomerization Reactions of the Silylenoid H₂SiClBeCl