不饱和类锗烯H_2CGeNaBr的密度泛函理论研究  

DFT study on the unsaturated germylenoid H_2CGeNaBr

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

机构地区：[1]烟台大学化学生物理工学院,山东烟台264005

出　　处：《分子科学学报》2007年第4期292-296,共5页Journal of Molecular Science

基　　金：烟台大学博士基金资助项目(HY05B30)

摘　　要：应用密度泛函理论DFT方法,在B3LYP/6-311G(d,p)水平上研究了不饱和类锗烯H2CGeNaBr的结构及异构化反应.结果表明,不饱和类锗烯H2CGeNaBr有3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.并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,预言了最稳定构型的振动频率和红外强度.The unsaturated germylenoid H2 C =GeNaBr was studied by using the DFT/B3LYP method in conjunction with the 6-311G（d, p） basis set. Geometry optimization calculations indicated that H2 C =GeNaBr has three equilibrium configurations,in which the non-planar p-complex is the lowest in energy and is the most stable structure. The transition states for isomerization reactions of H2C= GeNaBr were located and the energy barriers were calculated. For the most stable structure, the vibrational frequencies and infrared intensities were predicted.

关 键 词：不饱和类锗烯H2C=GeNaBr B3LYP 异构化 

分 类 号：O641[理学—物理化学]