You are here

Proton reactions in clusters

Kapral, R; Consta, S; Laria, D. 1997. 1996 Polanyi Award Lecture Proton reactions in clusters. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 75 (1): 1-8.
Author Keywords:
proton reactions; mesoscopic clusters
Keywords Plus:
ADIABATIC DYNAMIC SIMULATION; H-BONDED COMPLEXES; MOLECULAR-DYNAMICS; TRANSITIONS
Abstract:
Reactions in mesoscopic, molecular clusters may proceed by mechanisms and with rates that differ from those in bulk solvents. Two examples of reactions in large, liquid-state, molecular clusters are described to illustrate the distinctive features of these reactions: acid dissociation and proton transfer in aprotic, polar solvents. Both of these reactions involve proton dynamics so methods for dealing with mixed quantum-classical systems must be utilized to investigate the reaction dynamics. Surface versus bulk solvation effects play an important role in determining the reaction mechanisms as do the strong cluster fluctuations. Mechanisms for proton transfer within clusters that have no bulk analogs will be described.