Journal
2013 INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE
Volume 18, Issue -, Pages 845-854Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.procs.2013.05.249
Keywords
NHC ligand; olefins metathesis; ruthenium catalysts; DFT calculations; IPr
Categories
Funding
- European Community's SeventhFramework Programme [CP-FP 211468-2 EUMET]
- BSC [QCM-2010-2-0020]
- Spanish MICINN for a Ramon y Cajal [RYC-2009-05226]
- European Commission for a Career Integration [CIG09-GA-2011-293900]
- Generalitat de Catalunya [2011BE100793]
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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) (IPr) 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 effect the metal environment and therefore the related catalytic behaviour by simple steric maps. Bearing in mind that there is a significant structural difference between IPr and IPr* ligands, that translated in different reactivity for several 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. Furthermore, this communication endeavours to modify further the skeleton of the IPr NHC ligand. The optimization of these bulky new systems go to the limits of the DFT computational method.
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