Physical nature of the solvent induced proton transfer

Physical nature of the solvent induced proton transfer 

Modelling of proton transfer reactions occurring in many biochemical processes requires costly supermolecular treatment, which can not be considerably simplified to deal with large systems. Differential Product Stabilization (DPS) approach may be used to circumvent this limitation and provide insight into the physical nature of proton transfer process. For this purpose we selected structures of hydrated HN02 NH3) H20)n (n = 0, 1, 2, 3) complexes [37]. 

According to the recent study of Tao [37], attachment of second water molecule to neutral gas phase HNO3..NH3 complex induces intermolecular proton transfer and is responsible for formation of zwitterionic NO. .NH complex. 

Differential Product Stabilisation of hydrated HNO3...NH3 complex [kcal/mol] 

Preliminary results presented in the Table 7 indicate that the changes of potential energy barrier inducing proton transfer upon HNOz..NH H20)z dehydration are dominated by the first order electrostatic term ( 71-78% of overall energy change ) and in particular by its multipolar contribution 

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