Modified Gaussian-2 theory studies on the identity nuclophilic substitution reactions of N-substitued imido chlorides

초록

Modified Gaussian-2 theory caculations were carried out on the identity nucleophilic substitution reaction(SN)of N-substituted imido chlorides, in oder to examine the sub stitut effect of R for two possible SN SNσ route with inversion one. It was found that the activation energy differences between two reaction paths were very sensitive to change of substitution, although SNπ path was relatively favorable than the SNσpath. The SNσ reaction paths have become gradually favorable for the electron-donating substituent.