Issue 40, 2013
From the journal:

Chemical Communications

Dynamic behaviour of carbocations on zeolites: mobility and rearrangement of the C4H7+ system

Diego P. Kling,a   Erick S. A. Machado,a   Henrique C. Chagas,a   Alex P. A. dos Santos,b   Nilton Rosenbach, Jr.,ac   José Walkimar Carneirod  and  Claudio J. A. Mota*abe  

* Corresponding authors

a Universidade Federal do Rio de Janeiro, Instituto de Química, Av Athos da Silveira Ramos 149, CT Bloco A, Rio de Janeiro, Brazil
E-mail: cmota@iq.ufrj.br
Fax: +55-21-25927106
Tel: +55-21-25900990

b Universidade Federal do Rio de Janeiro, Escola de Química, Brazil

c Centro Universitário Estadual da Zona Oeste, Avenida Manuel Caldeira de Alvarenga, 1203, Rio de Janeiro, Campo Grande, Brazil

d Universidade Federal Fluminense, Instituto de Química, Niterói, Brazil

e INCT Energia e Ambiente, UFRJ, Rio de Janeiro, Brazil

Abstract

The mobility and rearrangement of the C4H7+ system over Chabazite were studied using ab initio molecular dynamics. The results indicated the high mobility of the cations, which can rearrange within picosecond time intervals. Experimental studies of nucleophilic substitution supported the theoretical findings.

Graphical abstract: Dynamic behaviour of carbocations on zeolites: mobility and rearrangement of the C4H7+ system

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Article information

DOI
https://doi.org/10.1039/C3CC40627J
Article type
Communication
Submitted
24 Jan 2013
Accepted
15 Mar 2013
First published
26 Mar 2013

Chem. Commun., 2013,49, 4480-4482

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Dynamic behaviour of carbocations on zeolites: mobility and rearrangement of the C4H7+ system

D. P. Kling, E. S. A. Machado, H. C. Chagas, A. P. A. dos Santos, N. Rosenbach, J. Walkimar Carneiro and C. J. A. Mota, Chem. Commun., 2013, 49, 4480 DOI: 10.1039/C3CC40627J

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