物理化学学报 >> 2007, Vol. 23 >> Issue (11): 1811-1814.doi: 10.3866/PKU.WHXB20071130

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不饱和类锗烯H2C=GeLiCl的DFT研究

李文佐; 谭海娜; 肖翠平; 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:2007-05-21 修回日期:2007-06-06 发布日期:2007-11-01
  • 通讯作者: 李文佐 E-mail:liwenzuo@ytu.edu.cn

DFT Study on the Unsaturated Germylenoid H2C=GeLiCl

LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo   

  1. Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, Shandong Province, P. R. China; Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, P. R. China
  • Received:2007-05-21 Revised:2007-06-06 Published:2007-11-01
  • Contact: LI Wen-Zuo E-mail:liwenzuo@ytu.edu.cn

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摘要： 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锗烯H2C=GeLiCl的结构及异构化反应. 结果表明, 不饱和类锗烯H2C=GeLiCl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. 计算预言了最稳定构型的振动频率和红外吸收强度.

关键词: 不饱和类锗烯H2C=GeLiCl； DFT； 异构化

Abstract: The unsaturated germylenoid H2C=GeLiCl was studied by using the DFT method at the B3LYP/6-311G(d,p) level of theory. Geometry optimization calculations indicated that H2C=GeLiCl had three equilibrium configurations, in which the non-planar p-complex was lowest in energy and was the most stable structure. The transition states for isomerization reactions of H2C=GeLiCl were located and the energy barriers were calculated. For the most stable structure, the vibrational frequencies and infrared intensities had been predicted.

Key words: Unsaturated germylenoid H2C=GeLiCl, DFT, Isomerization