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Issue 40, 2013
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Dynamic behaviour of carbocations on zeolites: mobility and rearrangement of the C4H7+ system

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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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Publication details

The article was received on 24 Jan 2013, accepted on 15 Mar 2013 and first published on 26 Mar 2013


Article type: Communication
DOI: 10.1039/C3CC40627J
Citation: 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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