Modified Gaussian-2 theory studies on the identity nucleophilic substitution reactions of N-substitued inido chlorides

초록

Modifided Gausian-2 theory calculations were carried out on the identy nucleophilic substitutiont effect of R for two possible SN reactionpaths. SN pie route with retention configuration and SN sigma route with inversion one. It was found that the activation energy differences between two reaction paths were very sentitive to change of substituent, although SN pie path was relatively favorable than the SN sigma path. The Sn sigma reaction paths have become gradually favorable for the electron-donating substituent.