A Theoretical Study on the Gas-Phase Identity SH2 Reactions of Methyl Halides

초록

The gas-phase identity homolytic bimolecular substitution (SH2) reactions of methyl halides, X + CH3+X=> XCH3 + X where X=F, Cl, and Br, were studied theoretically using the ab initio and DFT methods with 6-311++G (3df,2p) basis set. Similar to the identity bimolecular nucleophilic substitution (Sn2) reactions as already well Known, the back-side attacking paths are more favorable than the front-side attacking path.