溶液中类锗烯H2GeClMgCl的结构与异构化反应

Structures and Isomerization Reactions of the Germylenoid H_2GeClMgCl in Solution

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.

The germylenoid H2GeClMgCl was studied by using density functional theory （DVT） 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 pcomplex 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.