P-M-Cle-5 Ab initio Molecular Dynamics of Carbocations Adsorbed on Zeolite Surface

Monday, June 3, 2013
Clements (Galt House Hotel)
Nilton Rosenbach Jr. Jr., Diego P. Kling, Claudio J. A. Mota and Alex P. A dos Santos, Federal University of Rio de Janeiro, Brazil.
Ab initio molecular dynamics of the C4H7+ system on zeolite Chabazite carried out at different temperatures indicates that rearrangement of the C4H7+ cation can work within pico second time scale within the pores of the zeolite, supporting the formation of carbocation as discrete intermediates in zeolite-catalyzed reactions.

Extended Abstracts:

See more of: Poster Session: Fundamentals of Catalysis I
See more of: Fundamentals of Catalysis
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