ELECTRON TRANSFER IN HORSERADISH PEROXIDASE SULFOXIDATION REACTION

MARCELO PUIATTI; DIEGO ANDRADA; D. MARIANO A. VERA

Santiado de Compostela

Congreso; Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011; 2011

WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS

In this work we present a theoretical investigation of the preferred mechanism followed in the sulfoxidation of two different substrates, thioanisole (1) and cynnamil phenil sulfide (2) for which experimental evidences of radical cation formation have been reported.iv Different tools of molecular modeling and simulation were employed in order to have a description of the sulfoxidation reaction at an atomic detail trying to understand the role of the protein environment toward the reaction.