Theoretical Studies on the Addition Reaction 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(d,p), B3LYP/6-31+G(d,p) and B3LYP/6-311+G(3df,2p) level. The reactions in benzene and acetonitrile solutions were also studied using the CPCM method at B3LYP level with 6-31+G(d,p) and 6-311+G(3df,2p) basis sets.