English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/18252
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

DFT Research on the Dehydroxylation Reaction of Pyrophyllite 2. Characterization of Reactants, Intermediates, And Transition States along the Reaction Path.

AutorMolina-Montes, Esther; Donadio, Davide; Hernández-Laguna, Alfonso; Sainz-Díaz, C. Ignacio
Fecha de publicación19-jun-2008
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry A 112(28): 6373-6383 (2008)
ResumenWe delineate the dehydroxylation reaction of pyrophyllite in detail by localizing the complete reaction path on the free energy surface obtained previously by Car−Parrinello molecular dynamics and the implemented metadynamics algorithm (Molina-Montes et al. J. Phys. Chem. B2008, 112, 7051). All intermediates were identified, and a transition state search was also undertaken with the PRFO algorithm. The characterization of this reaction and the atomic rearrangement in the intermediates and products at quantum mechanical level were performed for the two reaction paths found previously: (i) direct dehydroxylation through the octahedral hole (cross mechanism) or between contiguous hydroxyl groups (on-site mechanism) and (ii) two-step dehydroxylation assisted by apical oxygens for each of the two steps. New intermediates were found and determined structurally. The structural variations found for all intermediates and transition states are in agreement with experimental results. The formation of these structures indicates that the dehydroxylation process is much more complex than a first-order reaction and can explain the wide range of temperatures for completing the reaction, and these results can be extrapolated to the dehydroxylation of other dioctahedral 2:1 phyllosilicates.
Descripción11 pages, 7 figures, 4 tables.
Versión del editorhttp://dx.doi.org/10.1021/jp8010876
URIhttp://hdl.handle.net/10261/18252
DOI10.1021/jp8010876
ISSN1089-5639
Aparece en las colecciones: (IACT) Artículos
Ficheros en este ítem:
No hay ficheros asociados a este ítem.
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.