物理化学学报 >> 2008, Vol. 24 >> Issue (05): 901-904.doi: 10.3866/PKU.WHXB20080529

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类硅烯H2SiClBeCl的结构及异构化反应

李文佐; 程建波; 宫宝安; 于健康; 孙家钟   

  1. 烟台大学化学生物理工学院, 山东 烟台 264005; 吉林大学理论化学计算国家重点实验室, 长春 130012
  • 收稿日期:2007-11-02 修回日期:2008-01-09 发布日期:2008-05-05
  • 通讯作者: 李文佐 E-mail:liwenzuo2004@126.com

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 E-mail:liwenzuo2004@126.com

摘要: 用DFT和QCISD方法研究了类硅烯H2SiClBeCl的构型与异构化反应. 结果表明, 类硅烯H2SiClBeCl有三种平衡构型, 其中四面体构型能量最低, 是其存在的主要构型. 对平衡构型间异构化反应的过渡态进行了计算, 求得了转化势垒. 计算模拟了最稳定构型的红外光谱.

关键词: 类硅烯H2SiClBeCl, B3LYP, QCISD, 异构化

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