Steric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand
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Conference PaperAuthors
Poater, Albert
Falivene, Laura

Urbina-Blanco, César A.
Manzini, Simone
Nolan, Steven P.

Cavallo, Luigi

KAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2013-06-01Online Publication Date
2013-06-01Print Publication Date
2013Permanent link to this record
http://hdl.handle.net/10754/552478
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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.Citation
Steric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand 2013, 18:845 Procedia Computer SciencePublisher
Elsevier BVJournal
Procedia Computer ScienceConference/Event name
13th Annual International Conference on Computational Science, ICCS 2013Additional Links
http://linkinghub.elsevier.com/retrieve/pii/S187705091300392Xae974a485f413a2113503eed53cd6c53
10.1016/j.procs.2013.05.249