Issue 17, 2016

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

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

Supplementary files

Article information

Article type
Paper
Submitted
27 okt 2015
Accepted
18 nov 2015
First published
19 nov 2015

Phys. Chem. Chem. Phys., 2016,18, 11677-11682

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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