TY - JOUR
T1 - Correlation between 1H NMR chemical shifts of hydroxyl protons in n-hexanol/cyclohexane and molecular association properties investigated using density functional theory
AU - Flores, Mario E.
AU - Shibue, Toshimichi
AU - Sugimura, Natsuhiko
AU - Nishide, Hiroyuki
AU - Moreno-Villoslada, Ignacio
PY - 2016/1/16
Y1 - 2016/1/16
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2015.12.025
DO - 10.1016/j.cplett.2015.12.025
M3 - Article
AN - SCOPUS:84952333159
VL - 644
SP - 276
EP - 279
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -