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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (16): 1573-1577. 上一篇    下一篇

研究论文

不饱和类硅烯H2C＝SiMBr (M＝Li, Na)的DFT研究

李文佐*,1, 宫宝安1, 程建波1,2, 肖翠平1   

  1. (1烟台大学化学生物理工学院 烟台 264005)
    (2吉林大学超分子结构与材料教育部重点实验室 长春 130012)
  • 投稿日期:2006-10-27 修回日期:2007-03-02 发布日期:2007-08-28
  • 通讯作者: 李文佐

DFT Study on the Unsaturated Silylenoids H2C＝SiMBr (M＝Li, Na)

LI Wen-Zuo*,1; GONG Bao-An1; CHENG Jian-Bo1,2; XIAO Cui-Ping1   

  1. (1 Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005)
    (2 Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012)
  • Received:2006-10-27 Revised:2007-03-02 Published:2007-08-28
  • Contact: LI Wen-Zuo

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采用密度泛函理论方法, 在B3LYP/6-311G (d,p)水平上研究了不饱和类硅烯H2C＝SiMBr (M＝Li, Na)的结构. 结果表明, 不饱和类硅烯H2C＝SiLiBr与H2C＝SiNaBr各有三种平衡构型, 其中非平面的p-配合物型构型能量最低, 是这两种不饱和类硅烯存在的主要构型. 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. 计算预言了最稳定构型的振动频率和红外强度.

关键词: 不饱和类硅烯H2C=SiMBr(M=Li, Na), B3LYP, 异构化

The unsaturated silylenoids H2C＝SiMBr (M＝Li, Na) were studied by using the DFT B3LYP method in conjunction with the 6-311G (d,p) basis set. Geometry optimization calculations indicate that each H2C＝SiLiBr and H2C＝SiNaBr has three equilibrium configurations in which the p-complexes are lowest in energy and are the most stable structures. The transition states for isomerization reactions of H2C＝SiLiBr and H2C＝SiNaBr were located and the energy barriers were calculated. For the most stable structures, the vibrational frequencies and infrared intensities were predicted.

Key words: unsaturated silylenoid H2C＝SiMBr (M＝Li, Na), B3LYP, isomerization