SciELO - Scientific Electronic Library Online

vol.52 número1The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 StudyEquilibrium Constants Determination of the Species Formation in the Al(III)-H2O System by Integration of 27Al-NMR Signals and Fitting with Species Fractions índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados




Links relacionados

  • No hay artículos similaresSimilares en SciELO


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X


IUGA, Cristina; ESQUIVEL OLEA, Rodolfo  y  VIVIER-BUNGE, Annik. Mechanism and Kinetics of the OH• Radical Reaction with Formaldehyde Bound to an Si(OH)4 Monomer. J. Mex. Chem. Soc [online]. 2008, vol.52, n.1, pp.36-46. ISSN 1870-249X.

In this work, quantum chemical methods are used to study the reaction of OH· radicals with formaldehyde bound to the Si(OH)4 monomer, as a model for silica mineral aerosols. The potential energy surfaces for the formaldehyde interaction with the surface model have been carefully spanned, and minima and maxima were evaluated. Both the H-abstraction and OH-addition paths are shown to be complex reactions, which involve the formation of a reactant complex in the entrance channel and a product complex in the exit channel. In the main reaction channel, formaldehyde binds to the silanol groups and then reacts with OH free radicals to form a water molecule and a bound formyl radical. We show that the rate constant for the H-abstraction reaction is an order of magnitude smaller when formaldehyde is bound to Si(OH)4 than in the gas phase, while the rate constant for the addition reaction is still about five orders of magnitude smaller. Thus, the branching ratio between abstraction and addition is not significantly altered in the presence of the silicate surface model.

Palabras llave : Mineral aerosols; radical reactions; silica surface model; formaldehyde; OH radicals; rate constants.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )


Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons