Theoretical Studies on the Identity Transfer Reactions of mono-Chloroallene withCl-

초록

Identity exchange reactions of mono-chloroallene were theoretically studied using MP2 and B3LYP levels with 6-31+G* basis set. The energetics were then refined by the Gaussian-3 theory (G3) using the optimized geometries at the MP2 levels. Four possible nucleophilic reaction pathways were considered.