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    Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes

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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
    2013-10-30
    Online Publication Date
    2013-10-30
    Print Publication Date
    2013-11-11
    Permanent link to this record
    http://hdl.handle.net/10754/563083
    
    Metadata
    Show full item record
    Abstract
    Density functional theory calculations have been used to investigate the catalytic role of nickel(0) in the decarbonylative addition of phthalimides to alkynes. According to Kurahashi et al. the plausible reaction mechanism involves a nucleophilic attack of nickel at an imide group, giving a six-membered metallacycle, followed by a decarbonylation and insertion of an alkyne leading to a seven-membered metallacycle. Finally a reductive elimination process produces the desired product and regenerates the nickel(0) catalyst. In this paper, we present a full description of the complete reaction pathway along with possible alternative pathways, which are predicted to display higher upper barriers. Our computational results substantially confirm the proposed mechanism, offering a detailed geometrical and energetical understanding of all the elementary steps. © 2013 American Chemical Society.
    Citation
    Poater, A., Vummaleti, S. V. C., & Cavallo, L. (2013). Catalytic Role of Nickel in the Decarbonylative Addition of Phthalimides to Alkynes. Organometallics, 32(21), 6330–6336. doi:10.1021/om400693v
    Sponsors
    A.P. and L.C. thank the HPC team of Enea for using the ENEA-GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. A.P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-05226), European Commission for a Career Integration Grant (CIG09-GA-2011-293900), and Generalitat de Catalunya (2012BE100824).
    Publisher
    American Chemical Society (ACS)
    Journal
    Organometallics
    DOI
    10.1021/om400693v
    ae974a485f413a2113503eed53cd6c53
    10.1021/om400693v
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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