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Please use this identifier to cite or link to this item: http://dspace.utalca.cl/handle/1950/1565

Title: On the mechanism of hydrogen transfer in the HSCH(O) reversible arrow (S)CHOH and HSNO reversible arrow SNOH reactions
Authors: Gutierrrez-Oliva, S.
Herrera, B.
Toro-Labbe, A.
Chermette, H.
Keywords: proton-transfer
reaction force
DNA
density
Issue Date: 3-Mar-2005
Publisher: The American Chemical Society
Citation: Journal of Physical Chemistry A 109 (8): 1748-1751
Abstract: The 1,3-intramolecular hydrogen transfer in the HSCH(O) reversible arrow (S)CHOH and HSNO reversible arrow SNOH reactions is studied through density functional theory calculations. The reaction force together with structural and electronic properties is monitored along the reaction path to characterize the mechanism of hydrogen transfer. It is found that in both reactions the hydrogen transfer is activated by the structural rearrangement of the backbone atoms that allow the electrostatic interactions to promote the hydrogen transfer in a stepwise mechanism.
Description: Gutierrrez-Oliva,S. Centro de Bioinformática y Simulación Molecular, Universidad de Talca, Casilla 721, Talca, Chile.
URI: http://dspace.utalca.cl/handle/1950/1565
Appears in Collections:Artículos en publicaciones ISI - Universidad de Talca

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