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

Albert Poater, Laura Falivene, César Alejandro Urbina Blanco, Simone Manzini, Steven Patrick Nolan, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

61 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)7433-7439
Number of pages7
JournalDalton Transactions
Volume42
Early online date7 Feb 2013
DOIs
Publication statusPublished - 2013

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