不饱和类硅烯H_2CSiNaCl的密度泛函理论研究  

DFT study on the unsaturated silylenoid H_2CSiNaCl

作　　者：李文佐[1] 肖翠平[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》2008年第1期11-15,共5页Journal of Molecular Science

基　　金：烟台大学博士基金资助项目(HY05B30);国家自然科学基金资助项目(20473029);吉林大学超分子结构与材料教育部重点实验室开放课题资助项目

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硅烯H2CSiNaCl的结构.结果表明,不饱和类硅烯H2CSiNaCl共有4种平衡构型,其中非平面的p-配合物型构型能量最低,是不饱和类硅烯H2CSiNaCl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强度.The unsaturated silylenoid H2C=SiNaCl was studied by using the DFT method at the B3LYP/6-311G （ d, p） level of theory. Geometry optimization calculations indicated that H2C =SiNaCl has four equilibrium configurations, in which the pcomplex is the lowest in energy and is the most stable structure. Three transition states for isomerization reactions of HaC =SiNaCl were located and the energy barriers were calculated. For the most stable one, the vibrational frequencies and infrared intensities were predicted.

关 键 词：不饱和类硅烯H2C—SiNaCl DFR B3LYP 异构化 

分 类 号：O641[理学—物理化学]