Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8231
Title: A chemical understanding for the enhanced hydrogen tunnelling in hydroperoxidation of linoleic acid catalysed by soybean lipoxygenase-1
Authors: Barroso, Mónica 
Arnaut, Luís G. 
Formosinho, Sebastião J. 
Issue Date: 2008
Citation: Journal of Physical Organic Chemistry. 21:7-8 (2008) 659-665
Abstract: The reaction path of the Interacting-State Model (ISM) is used with the Transition-State Theory (TST) and the semiclassical correction for tunnelling (ISM/scTST) to calculate the rates of H-atom abstraction from C(11) of linoleic acid catalysed by soybean lipoxygenase-1 (SLO), as well as of an analogous uncatalysed reaction in solution. The calculated hydrogen-atom transfer rates, their temperature dependency and kinetic isotope effect (KIE) are in good agreement with the experimental data. ISM/scTST calculations reveal the hypersensitivity of the rate to protein dynamics when the hydrogen bonding to a carbon atom is present in the reaction coordinate.
URI: http://hdl.handle.net/10316/8231
DOI: 10.1002/poc.1346
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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