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Theoretical mechanistic details for “on water” Wittig reaction of a stabilized ylide with benzaldehyde are presented and compared with a similar reaction under neat conditions. A gas hydrate structure consisting of 20 water molecules has been applied as a water surface for the reaction. The model is chosen to capture non-bonding interactions over a larger area in order to better account for the “on water” effect. The calculated acceleration for the cis-selective Wittig reaction is more than that for the trans-selective Wittig reaction. The “on water” acceleration for the Wittig reaction is due to greater number of non-bonding interactions in the transition state, compared to the starting material. The greater acceleration for the cis-selective Wittig over the trans-selective Wittig has been rationalized on the basis of non-bonding interactions in addition to hydrogen bonding. Besides accelerating the reaction, water also affects the pathway for the reaction. Decomposition of cisOP2 to alkene is estimated as a barrierless process. Moreover OP2 is more stable than OP1 for both cis and trans-selective Wittig reactions, opposite to what is observed for the neat reaction.

Gas hydrates model for the mechanistic investigation of the Wittig reaction “on water”