A Theoretical Study on Reduction of Acyl Radicals with Borohydride Anions

• Takuji Kawamoto

  Department of Chemistry, Graduate School of Science, Osaka Prefecture University

• Hiroshi Matsubara

  Department of Chemistry, Graduate School of Science, Osaka Prefecture University

• Ilhyong Ryu

  Department of Chemistry, Graduate School of Science, Osaka Prefecture University

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.

Journal

• Chemistry Letters

  Chemistry Letters 43 (7), 1140-1142, 2014-05-01

  Oxford University Press (OUP)

Keywords

• General Chemistry

Details

• CRID: 1360002219105547904
• NII Article ID: 130004868283
• DOI: 10.1246/cl.140370
• ISSN: 13480715
• ISSN: 03667022
• Web Site: https://academic.oup.com/chemlett/article-pdf/43/7/1140/55642152/cl.140370.pdf
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