Solvation and proton transfer in polar molecule nanoclusters

Kim, Hyojoon; Kapral, Raymond
December 2006
Journal of Chemical Physics;12/21/2006, Vol. 125 Issue 23, p234309
Academic Journal
Proton transfer in a phenol-amine complex dissolved in polar molecule nanoclusters is investigated. The proton transfer rates and mechanisms, as well as the solvation of the complex in the cluster, are studied using both adiabatic and nonadiabatic dynamics. The phenol-amine complex exists in ionic and covalent forms and as the size of the cluster increases the ionic form gains stability at the expense of the covalent form. Both the adiabatic and nonadiabatic transfer reaction rates increase with cluster size. Given a fixed cluster size, the stability of the covalent state increases with increasing temperature. The proton transfer rates do not change monotonously with an increase in temperature. A strong correlation between the solvent polarization reaction coordinate and the location of the phenol-amine complex in the cluster is found. The ionic form of the complex strongly prefers the interior of the cluster while the covalent form prefers to lie on the cluster surface.


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