Multiple Proton Transfer From Stepwise to Concerted

Multiple Proton Transfer From Stepwise to Concerted 

Zorka Smedarchina, Willem Siebrand, and Antonio Femdndez-Ramos 

Hydrogen-Transfer Reactions. Edited by J. T. Hynes, J. P. Klinman, H. H. limbadi, and R. L Schowen Copyright 2007 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 978-3-527-30777-7 

To elucidate the effect of proton-proton correlation on the transfer mechanism, we approach the problem from two sides. On the one hand, we develop in Section 

2 a theoretical model based on two identical single proton transfer potentials subject to proton-proton coupling represented by a simple bilinear function. On the other hand, we consider a representative range of two- and multi-proton transfer processes for which the proton dynamics has been studied experimentally and/or theoretically, typical examples being dimeric carboxylic acids [4—7], porphyrins [8-11] and porphycenes [12-14], naphthazarins [15], and transfer catalyzed by proton conduits such as chains of water molecules [16-18]. Our own calculations on several of these systems are based on the approximate instanton method (AIM) [3, 19], which we review in Section 29.3 and extend to transfer along two reaction coordinates in Section 29.4. 

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I 29 Multiple Proton Transfer. From Stepwise to Concerted... 

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