Isomerization Mechanisms of C_5H_2 on the Triplet and Singlet Potential Energy Surfaces  

作　　者：张聪杰 张理玲 曹泽星 张乾二 

机构地区：[1]Department of Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, Fujian 361005, China

出　　处：《Chinese Journal of Chemistry》2003年第2期117-120,共4页中国化学（英文版）

基　　金：ProjectsupportedbytheNationalNaturalScienceFoundationofChina (Nos .2 0 173 0 42and 2 0 2 3 3 0 2 0 )andShanxiProvinceYouthFoundation(No .2 0 2 2 10 12 ) .

摘　　要：Density functional theory calculations with the B3LYP functional are used to study the structure and stabilities of C 5H 2 isomers and possible isomerization mechanisms on the triplet and singlet potential energy surfaces. Calculated results show that isomerization of C 5H 2 is likely to occur on the triplet potential energy surface while direct conversions of the singlet C 5H 2 isomers via 1,3 hydrogen migration transition states are extremely difficult dynamically. In such isomerization processes, the hydrogen transfer processes in carbon chains are the rate determining steps. The triplet species except the linear ground state X 3∑ - g are rather less stable than their singlet forms, although the singlet and triplet species have similar geometries.Density functional theory calculations with the B3LYP functional are used to study the structure and stabilities of C 5H 2 isomers and possible isomerization mechanisms on the triplet and singlet potential energy surfaces. Calculated results show that isomerization of C 5H 2 is likely to occur on the triplet potential energy surface while direct conversions of the singlet C 5H 2 isomers via 1,3 hydrogen migration transition states are extremely difficult dynamically. In such isomerization processes, the hydrogen transfer processes in carbon chains are the rate determining steps. The triplet species except the linear ground state X 3∑ - g are rather less stable than their singlet forms, although the singlet and triplet species have similar geometries.

关 键 词：C  5H  2 ISOMERIZATION DFT calculation 

分 类 号：O621.25[理学—有机化学]