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    The "innocent" role of Sc3+ on a non-heme Fe catalyst in an O2 environment

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    Type
    Article
    Authors
    Poater, Albert cc
    Vummaleti, Sai V. C. cc
    Cavallo, Luigi cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2014
    Permanent link to this record
    http://hdl.handle.net/10754/563221
    
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    Abstract
    Density functional theory calculations have been used to investigate the reaction mechanism proposed for the formation of an oxoiron(iv) complex [Fe IV(TMC)O]2+ (P) (TMC = 1,4,8,11-tetramethylcyclam) starting from a non-heme reactant complex [FeII(TMC)]2+ (R) and O2 in the presence of acid H+ and reductant BPh4 -. We also addressed the possible role of redox-inactive Sc3+ as a replacement for H+ acid in this reaction to trigger the formation of P. Our computational results substantially confirm the proposed mechanism and, more importantly, support that Sc 3+ could trigger the O2 activation, mainly dictated by the availability of two electrons from BPh4 -, by forming a thermodynamically stable Sc3+-peroxo-Fe3+ core that facilitates O-O bond cleavage to generate P by reducing the energy barrier. These insights may pave the way to improve the catalytic reactivity of metal-oxo complexes in O2 activation at non-heme centers. This journal is © the Partner Organisations 2014.
    Citation
    Poater, A., Chaitanya Vummaleti, S. V., & Cavallo, L. (2014). The “innocent” role of Sc3+ on a non-heme Fe catalyst in an O2 environment. Dalton Transactions, 43(29), 11190. doi:10.1039/c4dt00321g
    Sponsors
    A.P. thanks the Spanish MIClNN for a Ramon y Cajal contract (RYC-2009-05226) and the European Commission for a Career Integration Grant (CIG09-GA-2011-293900). We thank Prof. Lawrence Que Jr for helpful comments.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Dalton Transactions
    DOI
    10.1039/c4dt00321g
    ae974a485f413a2113503eed53cd6c53
    10.1039/c4dt00321g
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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