Theoretical Study on Dissociation Mechanisms of Di-ethyl Berylliums and Di-t-butyl Berylliums  

二乙基铍与二叔丁基铍热解机理的理论计算

作　　者：孟令彪 赵妍[1] 张吉强[1] 张继成[1,2] 莫卫东[1,2] 汪卓[1] 

机构地区：[1]中国工程物理研究院激光聚变研究中心,绵阳621900 [2]西南科技大学材料科学与工程学院非金属复合与功能材料重点实验室,绵阳621010

出　　处：《Chinese Journal of Chemical Physics》2014年第2期168-174,I0003,共8页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the NationM Nature Science Foundation of China （No.11104256） and the Open Project of State Key Laboratory Cultivation base for Nonmetal Composites and Functional Mate- rials （No.11zxfk19）. We thank Dr. Shuang-lin Hu from the Chemistry Department of Uppsala University in Sweden for helpful suggestion. We would also thank the Hefei National Laboratory for Physical Sciences at the Microscale in University of Science and Technology of China for the computational facilities （Gaussian 09）.

摘　　要：The potential energy surfaces （PES） of unimolecular dissociation reactions for di-ethyl beryl- lium and di-t-butyl beryllium are investigated by B3LYP, CCSD（T）, and G3B3 approaches. Possible reaction pathways through either the radical or transition state （TS） of the molecules are considered. The geometries, vibrational frequencies and relative energies for various sta- tionary points are determined. From the study of energetics, the TS pathways arising from concerted molecular eliminations are indicated to be the main dissociation pathways for both molecules. The PES differences of the dissociation reactions are investigated. The activation energies and rate constants will be helpful for investigating the predictive ability of the reaction in further theoretical and experimental research.

关 键 词：Di-t-butyl beryllium Dissociation reaction Transition state Rate constant G3B3 theory 

分 类 号：R-33[医药卫生]