Abstract: Theoretical investigation of the solvent effects on the mechanism of the reaction of pentafulvenone with hydrocyanic acid to produce the main product of acid of type b was carried out at B3LYP/6-311+G** level via the conductor-like polarizable continuum model(CPCM). The calculation results show that the reaction mechanism in solvent is consistent with that in gas phase. The free energies of each point in channel decrease, which was caused by the solvent effects. The solvent effects stabilize each species. The activating free energies in solution phase fall down, which was comparative to that in gas phase. The reaction proceeds easier and the activating free energies decrease more in the CC attacking channel.

Key words: Pentafulvenone, HCN, Conductor-like polarizable continuum model, Solvation effect