The mechanism of the condensation of taurine with thiophenolaldehyde to form Schiff base was simulated with density functional theory (B3LYP), 6-31G** basic group. From the computation results, the rate constant of the reaction was obtained by transition state theory. The catalysis of proton transfer medium on the reaction was analyzed as well. This is useful to the investigation into the mechanism of the condensation of primary amine with active carbonyl compound and the biochemical process concerning the formation and decomposition of Schiff base.

Key words: taurine, condensation reaction, Schiff base, ab initio calculation