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    C-H and C-C activation of n -butane with zirconium hydrides supported on SBA15 containing N-donor ligands: [(≡SiNH-)(≡SiX-)ZrH2], [(≡SiNH-)(≡SiX-)2ZrH], and[(≡SiN=)(≡SiX-)ZrH] (X = -NH-, -O-). A DFT study

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    Type
    Article
    Authors
    Pasha, Farhan Ahmad
    Bendjeriou-Sedjerari, Anissa
    Huang, Kuo-Wei cc
    Basset, Jean-Marie cc
    KAUST Department
    Chemical Science Program
    Homogeneous Catalysis Laboratory (HCL)
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2014-07
    Online Publication Date
    2014-07
    Print Publication Date
    2014-07-14
    Permanent link to this record
    http://hdl.handle.net/10754/563619
    
    Metadata
    Show full item record
    Abstract
    Density functional theory (DFT) was used to elucidate the mechanism of n-butane hydrogenolysis (into propane, ethane, and methane) on well-defined zirconium hydrides supported on SBA15 coordinated to the surface via N-donor surface pincer ligands: [(≡SiNH-)(≡SiO-)ZrH2] (A), [(≡SiNH-)2ZrH2] (B), [(≡SiNH-)(≡SiO-) 2ZrH] (C), [(≡SiNH-)2(≡SiO-)ZrH] (D), [(≡SiN=)(≡Si-O-)ZrH] (E), and [(≡SiN=)(≡SiNH-)ZrH] (F). The roles of these hydrides have been investigated in C-H/C-C bond activation and cleavage. The dihydride A linked via a chelating [N,O] surface ligand was found to be more active than B, linked to the chelating [N,N] surface ligand. Moreover, the dihydride zirconium complexes are also more active than their corresponding monohydrides C-F. The C-C cleavage step occurs preferentially via β-alkyl transfer, which is the rate-limiting step in the alkane hydrogenolysis. The energetics of the comparative pathways over the potential energy surface diagram (PES) reveals the hydrogenolysis of n-butane into propane and ethane. © 2014 American Chemical Society.
    Citation
    Pasha, F. A., Bendjeriou-Sedjerari, A., Huang, K.-W., & Basset, J.-M. (2014). C–H and C–C Activation of n-Butane with Zirconium Hydrides Supported on SBA15 Containing N-Donor Ligands: [(≡SiNH−)(≡SiX−)ZrH2], [(≡SiNH−)(≡SiX−)2ZrH], and[(≡SiN═)(≡SiX−)ZrH] (X = −NH–, −O−). A DFT Study. Organometallics, 33(13), 3320–3327. doi:10.1021/om5000858
    Sponsors
    The OCRF and research computing of King Abdullah University of Science and Technology (KAUST) is gratefully acknowledged for their support.
    Publisher
    American Chemical Society (ACS)
    Journal
    Organometallics
    DOI
    10.1021/om5000858
    ae974a485f413a2113503eed53cd6c53
    10.1021/om5000858
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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