Transition State Imbalance for Identity Proton and Methyl Transfers in the Gas Phase

초록

Ab initio calculations were carried out on the identity gas-phase proton and methyl cation transfers from acids (propene, acetaldehyde and hydroxyethene) to conjugated bases at B3LYP/6-31+G(2df,2p)//B3LYP/6-311+G(2df,2p) and MP2/6-311+G**//MP2/6-311+G88 levels.