A theoretical study on reduction of acyl radicals with borohydride anions

Takuji Kawamoto, Hiroshi Matsubara*, Ilhyong Ryu

*Corresponding author for this work

    Research output: Contribution to journalReview articlepeer-review

    9 Scopus citations

    Abstract

    Ab initio and DFT calculations predict that the reduction of the acetyl radical with borohydride proceeds via hydride attack to afford the ketyl radical; the energy barrier for the hydride transfer was calculated to be 54.5 kJ mol-1 at the CCSD(T)/ aug-cc-pVDZ//BHandHLYP/aug-cc-pVDZ level of theory. The DFT calculations also indicated that the hydroxymethylation of iodocyclohexane with CO in the presence of borohydride would proceed smoothly.

    Original languageEnglish
    Pages (from-to)1140-1142
    Number of pages3
    JournalChemistry Letters
    Volume43
    Issue number7
    DOIs
    StatePublished - 1 Jan 2014

    Fingerprint

    Dive into the research topics of 'A theoretical study on reduction of acyl radicals with borohydride anions'. Together they form a unique fingerprint.

    Cite this