Infrared spectroscopic investigations of cationic ethanol, propanol, and butanol

Yoshiyuki Matsuda, Hiroyuki Harigaya, Min Xie, Kaito Takahashi, Asuka Fujii

研究成果: Article査読

4 被引用数 (Scopus)

抄録

Infrared spectroscopy of the alcohol cations of ethanol, propanol, and butanol was performed to investigate their structures and hyperconjugation mechanisms. In the ethanol cation, the C-C bond hyperconjugates with the singly occupied molecular orbital (SOMO) at the oxygen atom, so that the C-C bond weakens and the bond length elongates. Multiple hyperconjugations among SOMO, the C-C bond, and the end C-H bond occur in the propanol cation and enhance the acidity of the C-H bond through the delocalization of its bonding σ electron. The butanol cation forms the oxonium-type structure through the proton transfer from the terminal CH bond.

本文言語English
ページ(範囲)215-218
ページ数4
ジャーナルChemical Physics Letters
640
DOI
出版ステータスPublished - 2015 11 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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