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Issue 17, 2016
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The effect of the metal fragment on the aromaticity and synchronicity of the gold(I)-catalysed divinylcyclopropane–cycloheptadiene rearrangement

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Abstract

The gold(I)-catalysed divinylcyclopropane–cycloheptadiene rearrangement has been studied computationally within the Density Functional Theory framework. Regardless of the ligand directly attached to the transition metal (L = phosphine, phosphite and N-heterocyclic carbene), the process is found to occur concertedly via endo-boatlike transition structures. The influence of the transition metal fragment on the transformation is analysed and compared to the corresponding uncatalysed process in terms of the computed activation barriers, synchronicity and aromaticity of the associated transition states.

Graphical abstract: The effect of the metal fragment on the aromaticity and synchronicity of the gold(i)-catalysed divinylcyclopropane–cycloheptadiene rearrangement

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Publication details

The article was received on 27 Oct 2015, accepted on 18 Nov 2015 and first published on 19 Nov 2015


Article type: Paper
DOI: 10.1039/C5CP06523B
Citation: Phys. Chem. Chem. Phys., 2016,18, 11677-11682
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    The effect of the metal fragment on the aromaticity and synchronicity of the gold(I)-catalysed divinylcyclopropane–cycloheptadiene rearrangement

    E. D. Sosa Carrizo and I. Fernández, Phys. Chem. Chem. Phys., 2016, 18, 11677
    DOI: 10.1039/C5CP06523B

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