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Citation: LI Wen-Zuo, CHENG Jian-Bo, NG Bao-An, YU Jian-Kang, SUN Jia-Zhong. Structures and Isomerization Reactions of the Silylenoid H₂SiClBeCl[J]. Acta Physico-Chimica Sinica, ;2008, 24(05): 901-904. doi: 10.3866/PKU.WHXB20080529 shu

Structures and Isomerization Reactions of the Silylenoid H₂SiClBeCl

1.
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 Date: 2 November 2007
Available Online: 17 March 2008

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.
- Silylenoid H2SiClBeCl; B3LYP; QCISD; Isomerization
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沈阳化工大学材料科学与工程学院沈阳 110142

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Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl

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通讯作者: 陈斌, bchen63@163.com

Structures and Isomerization Reactions of the Silylenoid H₂SiClBeCl