Mechanism and Kinetics of the OH Radical Reaction with Formaldehyde Bound to an Si(OH)4 Monomer
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedad Química de México
2008
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| _version_ | 1876463200876101632 |
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| author | Cristina Iuga |
| author_facet | Cristina Iuga |
| contents | Mechanism and Kinetics of the OH Radical Reaction with Formaldehyde Bound to an Si(OH)4 Monomer Cristina Iuga Rodolfo Esquivel Olea Annik Vivier Bunge Multidisciplinaria (Ciencias Naturales y Exactas) OH radicals formaldehyde rate constants Mineral aerosols radical reactions In this work, quantum chemical methods are used to studythe reaction of OH radicals with formaldehyde bound to the Si(OH)4monomer, as a model for silica mineral aerosols. The potential energysurfaces for the formaldehyde interaction with the surface modelhave been carefully spanned, and minima and maxima were evaluated.Both the H-abstraction and OH-addition paths are shown to becomplex reactions, which involve the formation of a reactant complexin the entrance channel and a product complex in the exit channel. Inthe main reaction channel, formaldehyde binds to the silanol groupsand then reacts with OH free radicals to form a water molecule anda bound formyl radical. We show that the rate constant for the Habstractionreaction is an order of magnitude smaller when formaldehydeis bound to Si(OH)4 than in the gas phase, while the rate constantfor the addition reaction is still about five orders of magnitudesmaller. Thus, the branching ratio between abstraction and addition isnot significantly altered in the presence of the silicate surface model. 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552106 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| format | Artículo científico |
| id | redalyc_47552106 |
| institution | Redalyc |
| language | en |
| publishDate | 2008 |
| publisher | Sociedad Química de México |
| spellingShingle | Mechanism and Kinetics of the OH Radical Reaction with Formaldehyde Bound to an Si(OH)4 Monomer Cristina Iuga Multidisciplinaria (Ciencias Naturales y Exactas) OH radicals formaldehyde rate constants Mineral aerosols radical reactions Mechanism and Kinetics of the OH Radical Reaction with Formaldehyde Bound to an Si(OH)4 Monomer Cristina Iuga Rodolfo Esquivel Olea Annik Vivier Bunge Multidisciplinaria (Ciencias Naturales y Exactas) OH radicals formaldehyde rate constants Mineral aerosols radical reactions In this work, quantum chemical methods are used to studythe reaction of OH radicals with formaldehyde bound to the Si(OH)4monomer, as a model for silica mineral aerosols. The potential energysurfaces for the formaldehyde interaction with the surface modelhave been carefully spanned, and minima and maxima were evaluated.Both the H-abstraction and OH-addition paths are shown to becomplex reactions, which involve the formation of a reactant complexin the entrance channel and a product complex in the exit channel. Inthe main reaction channel, formaldehyde binds to the silanol groupsand then reacts with OH free radicals to form a water molecule anda bound formyl radical. We show that the rate constant for the Habstractionreaction is an order of magnitude smaller when formaldehydeis bound to Si(OH)4 than in the gas phase, while the rate constantfor the addition reaction is still about five orders of magnitudesmaller. Thus, the branching ratio between abstraction and addition isnot significantly altered in the presence of the silicate surface model. 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552106 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| title | Mechanism and Kinetics of the OH Radical Reaction with Formaldehyde Bound to an Si(OH)4 Monomer |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) OH radicals formaldehyde rate constants Mineral aerosols radical reactions |
| url | https://www.redalyc.org/articulo.oa?id=47552106 |