Theoretical investigation for isomerization of allylic alcohols over Au6 cluster

K. Sakata, H. Koga, T. Ishida, J. Aimoto, Makoto Tokunaga, M. Okumura

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Transformation of allylic alcohols to corresponding saturated carbonyl compounds is one of the important reactions for industrial processes. Lately, Au-supported catalysts exhibit the catalytic activity for the isomerization of allylic alcohols to saturated aldehydes. However, the detail catalytic mechanism of this reaction was not elucidated in detail. Thus, theoretical calculations were carried out for the isomerization of 2-hexen-1-ol over isolated Au6 cluster in order to elucidate the reaction over Au catalysts. From these calculation results, it was found that the rate determining step of the reaction process was the hydrogen elimination from OH group of allylic alcohol, and the substrate was converted to 1-hexen-1-ol on Au6 cluster. Finally, it was also confirmed that 1-hexen-1-ol was converted to the corresponding aldehyde, and its activation barrier was much smaller than that of the deprotonation from OH group of allylic alcohol.

Original languageEnglish
Pages (from-to)31-37
Number of pages7
JournalGold Bulletin
Volume48
Issue number1-2
DOIs
Publication statusPublished - Aug 1 2015

Fingerprint

Isomerization
Alcohols
Aldehydes
Carbonyl compounds
Deprotonation
Catalyst supports
Hydrogen
Catalyst activity
Chemical activation
Catalysts
allyl alcohol
Substrates

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Inorganic Chemistry

Cite this

Theoretical investigation for isomerization of allylic alcohols over Au6 cluster. / Sakata, K.; Koga, H.; Ishida, T.; Aimoto, J.; Tokunaga, Makoto; Okumura, M.

In: Gold Bulletin, Vol. 48, No. 1-2, 01.08.2015, p. 31-37.

Research output: Contribution to journalArticle

Sakata, K. ; Koga, H. ; Ishida, T. ; Aimoto, J. ; Tokunaga, Makoto ; Okumura, M. / Theoretical investigation for isomerization of allylic alcohols over Au6 cluster. In: Gold Bulletin. 2015 ; Vol. 48, No. 1-2. pp. 31-37.
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