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Issue 25, 2015
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The 9-homocubyl cation rearrangement revisited

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Abstract

Complexity of the potential energy surface of the 9-homocubyl cation is revealed by Born–Oppenheimer molecular dynamics simulations and high ab initio levels. The stereospecific automerizations observed experimentally involve bridged ions, which have either an aromatic or an anti-aromatic character. New pathways leading to more stable isomers are unveiled.

Graphical abstract: The 9-homocubyl cation rearrangement revisited

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Publication details

The article was received on 14 Oct 2014, accepted on 27 Oct 2014 and first published on 27 Oct 2014


Article type: Communication
DOI: 10.1039/C4CC08071H
Citation: Chem. Commun., 2015,51, 5391-5393
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    The 9-homocubyl cation rearrangement revisited

    S. Jalife, J. I. Wu, G. Martínez-Guajardo, P. von Ragué Schleyer, M. A. Fernández-Herrera and G. Merino, Chem. Commun., 2015, 51, 5391
    DOI: 10.1039/C4CC08071H

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