Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (Hinokitiol), and protonated 4-isopropyltropolone in acetonitrile

Masashi Hojo*, Tadaharu Ueda, Michitaka Ike, Kei Okamura, Taku Sugiyama, Masato Kobayashi, Hiromi Nakai

*この研究の対応する著者

研究成果: Article査読

5 被引用数 (Scopus)

抄録

Protonated 4-isopropyltropolone (H2L+) was produced by the addition of methanesulfonic or trifluoromethanesulfonic acid to 4-isopropyltropolone (hinokitiol: HL) dissolved in a protophobic aprotic solvent, acetonitrile, with poor solvation of anions and cations. The formation was confirmed by UV-visible and 13C NMR spectroscopy as well as theoretical calculations using the Gaussian03 quantum chemistry package. The 13C chemical shifts of all C-atoms in the seven-membered ring were properly assigned for H2L+ and HL as well as for the deprotonated species, L-. The influence of residual water in the organic solvent was regarded as negligible because such a water is in the "dihydrogen ether" condition.

本文言語English
ページ(範囲)1986-1989
ページ数4
ジャーナルJournal of Chemical and Engineering Data
55
5
DOI
出版ステータスPublished - 2010 5 13

ASJC Scopus subject areas

  • 化学 (全般)
  • 化学工学(全般)

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