Theoretical Studies on the Addition Reactions of Ketene with NH3 in the Gas Phase and in Non-Aqueous Solutions

초록

The addition reactions of ketene with NH3 in the gas phase have been investigated theoretically at MP2/6-31+G**, B3LYP/6-31+G** and B3LYP/6-311+G(3df,2p) level. The reactions in acetonitrile and benzene solutions were also studied using the IPCM method at B3LYP leve with 6-31+G** and 6-311+G(3df,2p) basis set.