物理化学学报 >> 2006, Vol. 22 >> Issue (06): 653-656.doi: 10.1016/S1872-1508(06)60024-7

研究论文 上一篇    下一篇

不饱和类硅烯H2C=SiNaF的DFT研究

李文佐;宫宝安;程建波   

  1. 烟台大学化学生物理工学院, 山东 烟台 264005; 吉林大学超分子结构与材料教育部重点实验室, 长春 130012
  • 收稿日期:2005-10-26 修回日期:2005-12-16 发布日期:2006-05-31
  • 通讯作者: 李文佐 E-mail:liwenzuo2004@126.com

DFT Study on the Unsaturated Silylenoid H2C=SiNaF

LI Wen-Zuo;GONG Bao-An;CHENG Jian-Bo   

  1. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China; Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, P. R. China
  • Received:2005-10-26 Revised:2005-12-16 Published:2006-05-31
  • Contact: LI Wen-Zuo E-mail:liwenzuo2004@126.com

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摘要： 用密度泛函理论方法, 在B3LYP/6-31+G(d, p)水平上研究了不饱和类硅烯H2C=SiNaF的结构. 结果表明, 不饱和类硅烯H2C=SiNaF共有四种平衡构型, 其中非平面的p-配合物型构型能量最低, 是不饱和类硅烯H2C=SiNaF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=SiNaF, DFT, 异构化

Abstract: The unsaturated silylenoid H2C=SiNaF was studied by using the DFT B3LYP method in conjunction with the 6-31+G(d, p) basis set. Geometry optimization calculations indicate that H2C=SiNaF has four equilibrium configurations, in which the p-complex has the lowest energy and is the most stable structure. Three transition states for isomerization reactions of H2C=SiNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.

Key words: Unsaturated silylenoid H2C=SiNaF, DFT, Isomerization