Fig. 3. Mechanism of MeTP to MeDP hydrolysis in aqueous bulk solution. Free energy surface, (a), and corresponding free energy profile, (b), obtained for MeTP hydrolysis in bulk water. The reactant minima, 1R and 3R (R signifies the reference system), and the intervening TS structure, 2R, are depicted using representative configuration snapshots the P···O distances for leaving group and attacking water molecule (nucleophile) are provided (blue numbers) in these snapshots. The mechanism of MeTP hydrolysis in bulk water obtained from this study is shown schematically in panel (c). The water molecules, other than the nucleophilic water, participating in the reaction are marked with asterisk.