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   

  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:2007-11-02 Revised:2008-01-09 Published:2008-05-05
  • Contact: LI Wen-Zuo

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


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