不饱和类锗烯H_2C=GeLiCl的DFT研究  

DFT Study on the Unsaturated Germylenoid H_2C=GeLiCl

作　　者：李文佐[1] 谭海娜[1] 肖翠平[1] 宫宝安[1] 程建波[1,2] 

机构地区：[1]烟台大学化学生物理工学院 [2]吉林大学超分子结构与材料教育部重点实验室,长春130012

出　　处：《物理化学学报》2007年第11期1811-1814,共4页Acta Physico-Chimica Sinica

基　　金：烟台大学博士科研基金(HY05830)资助项目

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H_2C=GeLiCl的结构及异构化反应.结果表明,不饱和类锗烯H_2C=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.The unsaturated germylenoid H2C：GeLiC1 was studied by using the DPT method at the B3LYP/6-311G （d,p） level of theory. Geometry optimization calculations indicated that H2C = GeLiC1 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=GeLiC1 were located and the energy barriers were calculated. For the most stable structure, the vibrational frequencies and infrared intensities had been predicted.

关 键 词：不饱和类锗烯H2C=GeLiCl DFF 异构化 

分 类 号：O641[理学—物理化学]