物理化学学报 >> 2009, Vol. 25 >> Issue (01): 121-125.doi: 10.3866/PKU.WHXB20090122

研究论文 上一篇    下一篇

溶液中类锗烯H2GeClMgCl的结构与异构化反应

李文佐; 程建波; 李庆忠; 宫宝安; 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:2008-07-21 修回日期:2008-10-10 发布日期:2008-12-31
  • 通讯作者: 李文佐 E-mail:liwenzuo2004@126.com

Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution

LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; 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, P. R. China
  • Received:2008-07-21 Revised:2008-10-10 Published:2008-12-31
  • Contact: LI Wen-Zuo E-mail:liwenzuo2004@126.com

摘要: 用密度泛函理论(DFT)和QCISD(quadratic configuration interaction with single and double excitations)方法研究了类锗烯H2GeClMgCl在气相和五种溶剂中的构型与异构化反应. 结果表明, 类锗烯H2GeClMgCl有三种平衡构型. 其中p-配合物型构型能量最低, 是其存在的主要构型. 讨论了溶剂效应对结构、能量与异构化反应的影响. 计算模拟了最稳定构型的红外光谱.

关键词: 类锗烯H2GeClMgCl, B3LYP, QCISD, 异构化, 溶剂效应

Abstract: The germylenoid H2GeClMgCl was studied by using density functional theory (DFT) and quadratic configuration interaction with single and double excitations (QCISD) method for the gas phase and in five solvents. Geometry optimization calculations indicated that H2GeClMgCl had three equilibrium configurations and the p-complex structure was the lowest in energy and was the most stable structure. The solvent effect on the geometries, energies, and isomerization reactions were discussed. The infrared spectrum was simulated for the most stable structure.

Key words: Germylenoid H2GeClMgCl, B3LYP, QCISD, Isomerization, Solvent effect

MSC2000: 

  • O641.12