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    Steric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand

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    Type
    Conference Paper
    Authors
    Poater, Albert cc
    Falivene, Laura cc
    Urbina-Blanco, César A.
    Manzini, Simone
    Nolan, Steven P. cc
    Cavallo, Luigi cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2013-06-01
    Online Publication Date
    2013-06-01
    Print Publication Date
    2013
    Permanent link to this record
    http://hdl.handle.net/10754/552478
    
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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) (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 Science
    Publisher
    Elsevier BV
    Journal
    Procedia Computer Science
    Conference/Event name
    13th Annual International Conference on Computational Science, ICCS 2013
    DOI
    10.1016/j.procs.2013.05.249
    Additional Links
    http://linkinghub.elsevier.com/retrieve/pii/S187705091300392X
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.procs.2013.05.249
    Scopus Count
    Collections
    Conference Papers; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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