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Issue 20, 2013
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How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?

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Abstract

Density functional theory (DFT) calculations were used to predict and rationalize the effect of the modification of the structure of the prototype 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) N-heterocyclic carbene (NHC) ligand. The modification consists in the substitution of the methyl groups of ortho isopropyl substituent with phenyl groups, and here we plan to describe how such significant changes affect the metal environment and therefore the related catalytic behaviour. Bearing in mind that there is a significant structural difference between both ligands in different olefin metathesis reactions, here by means of DFT we characterize where the NHC ligand plays a more active role and where it is a simple spectator, or at least its modification does not significantly change its catalytic role/performance.

Graphical abstract: How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?

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Publication details

The article was received on 12 Dec 2012, accepted on 06 Feb 2013 and first published on 07 Feb 2013


Article type: Paper
DOI: 10.1039/C3DT32980A
Citation: Dalton Trans., 2013,42, 7433-7439
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    How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?

    A. Poater, L. Falivene, C. A. Urbina-Blanco, S. Manzini, S. P. Nolan and L. Cavallo, Dalton Trans., 2013, 42, 7433
    DOI: 10.1039/C3DT32980A

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