类硅烯H2SiClBeCl的结构及异构化反应

Structures and Isomerization Reactions of the Silylenoid H_2SiClBeCl

用DFT和QCISD方法研究了类硅烯H2SiClBeCl的构型与异构化反应.结果表明,类硅烯H2SiClBeCl有三种平衡构型,其中四面体构型能量最低,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.计算模拟了最稳定构型的红外光谱.

The silylenoid H2SiClBeCl was studied using DFT B3LYP and QCISD methods. Geometry optimization calculations indicated that H2SiClBeCl had three equilibrium configurations, in which the tetrahedral structure was the lowest in energy and was the most stable structure. The transition states for isomerization reactions of H2SiClBeCl were located and the energy barriers were calculated. For the most stable one, the infrared spectrum had been simulated.