Theoretical studies on cycloaddition reactions between 2-azoniaallene cations and olefins.
The mechanisms of cycloaddition reactions between 2-azoniaallene cations and olefins have been explored at the B3LYP/6-31G level. It is found that the positive charge in 2-azoniaallene makes the reaction more complicated. For the reactions between olefins with Cl groups or CH(3) groups and 2-azoniaallene, the typical carboniums have been located along the reaction path. In addition, for the reactions between 1,1-dimethylethene and 1,3-dichrolo-2-azoniaallene, different paths and products have been rationalized and verified.
Yang
Si-Ya
SY
Department of Chemistry, Beijing Normal University, Beijing 100875, China.
Sun
Cheng-Ke
CK
Fang
De-Cai
DC