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    What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes?

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    Type
    Article
    Authors
    Vummaleti, Sai V. C. cc
    Nelson, David J. cc
    Poater, Albert cc
    Gómez-Suárez, Adrián
    Cordes, David B. cc
    Slawin, Alexandra M. Z.
    Nolan, Steven P. cc
    Cavallo, Luigi cc
    KAUST Department
    KAUST Catalysis Center (KCC)
    Physical Sciences and Engineering (PSE) Division
    Date
    2015-01-02
    Permanent link to this record
    http://hdl.handle.net/10754/550524
    
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    Abstract
    The electronic nature of the interaction of NHCs with metal centres is of interest when exploring their properties, how these properties influence those of metal complexes, and how these properties might depend on ligand structure. Selenourea and phosphinidene complexes have been proposed to allow the measurement of the π-accepting ability of NHCs, independent of their σ-donating ability, via the collection of 77Se or 31P NMR spectra, respectively. Herein, the synthesis and characterisation of selenoureas derived from a range of imidazol-2-ylidenes, 4,5-dihydroimidazol-2-ylidenes and triazol-2-ylidenes are documented. Computational studies are used to explore the link between the shielding of the selenium centre and the electronic properties of the NHCs. Results show that δSe is correlated to the energy gap between a filled lone pair orbital on Se and the empty π* orbital corresponding to the Se–NHC bond. Bond energy decomposition analysis indicated no correlation between the orbital σ-contribution to bonding and the chemical shielding, while a good correlation was found between the π-contribution to bonding and the chemical shielding, confirming that this technique is indeed able to quantify the ability of NHCs to accept π-electron density. Calculations conducted on phosphinidene adducts yielded similar results. With the link between δSe and δP and π-back bonding ability clearly established, these compounds represent useful ways in which to fully understand and quantify this aspect of the electronic properties of NHCs.
    Citation
    What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes? 2015, 6 (3):1895 Chem. Sci.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Chem. Sci.
    ISSN
    2041-6520
    2041-6539
    DOI
    10.1039/C4SC03264K
    Additional Links
    http://xlink.rsc.org/?DOI=C4SC03264K
    ae974a485f413a2113503eed53cd6c53
    10.1039/C4SC03264K
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

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