Correlation between 1H NMR chemical shifts of hydroxyl protons in n-hexanol/cyclohexane and molecular association properties investigated using density functional theory

Mario E. Flores, Toshimichi Shibue, Natsuhiko Sugimura, Hiroyuki Nishide, Ignacio Moreno-Villoslada*

*この研究の対応する著者

    研究成果: Article査読

    10 被引用数 (Scopus)

    抄録

    Association of n-hexanol molecules in cyclohexane forming clusters is studied by DFT and 1H NMR. Geometry optimization, corrected binding energies, charge distributions, charge transfer energies, and 1H NMR chemical shifts have been obtained. The calculated chemical shifts of hydroxyl protons have been correlated to experimental data obtained in the range of n-hexanol molar fraction between 0.002 and 0.2, showing that n-hexanol molecules at a molar fraction around 0.1, where well-structured hydrogen bond networks are observed, tend to form linear pentamers and hexamers. The experimental data are consistent with the continuous linear association thermodynamic model, showing a dimensionless association constant of 284.

    本文言語English
    ページ(範囲)276-279
    ページ数4
    ジャーナルChemical Physics Letters
    644
    DOI
    出版ステータスPublished - 2016 1 16

    ASJC Scopus subject areas

    • 物理化学および理論化学
    • 物理学および天文学(全般)

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