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Issue 16, 2016
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The cubyl cation rearrangements

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Abstract

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase. The rate-determining step is the formation of the cuneyl cation with an activation barrier of 25.3 kcal mol−1 at the CCSD(T)/def2-TZVP//MP2/def2-TZVP level. Thus, the cubyl cation is kinetically stable enough to be formed and trapped at moderate temperatures, but it may be rearranged at higher temperatures.

Graphical abstract: The cubyl cation rearrangements

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Publication details

The article was received on 25 Dec 2015, accepted on 19 Jan 2016 and first published on 20 Jan 2016


Article type: Communication
DOI: 10.1039/C5CC10568D
Chem. Commun., 2016,52, 3403-3405

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    The cubyl cation rearrangements

    S. Jalife, S. Mondal, J. L. Cabellos, G. Martinez-Guajardo, M. A. Fernandez-Herrera and G. Merino, Chem. Commun., 2016, 52, 3403
    DOI: 10.1039/C5CC10568D

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