Correlation between H-1 NMR chemical shifts of hydroxyl protons in n-hexanol/cyclohexane and molecular association properties investigated using density functional theory
CHEMICAL PHYSICS LETTERS
| dc.creator | Flores, Mario E | |
| dc.creator | Shibue, Toshimichi | |
| dc.creator | Sugimura, Natsuhiko | |
| dc.creator | Nishide, Hiroyuki | |
| dc.creator | Moreno-Villoslada, Ignacio | |
| dc.date | 2021-08-23T22:52:35Z | |
| dc.date | 2022-07-08T20:34:03Z | |
| dc.date | 2021-08-23T22:52:35Z | |
| dc.date | 2022-07-08T20:34:03Z | |
| dc.date | 2016 | |
| dc.date.accessioned | 2023-08-21T23:08:33Z | |
| dc.date.available | 2023-08-21T23:08:33Z | |
| dc.identifier | 1150899 | |
| dc.identifier | 1150899 | |
| dc.identifier | https://hdl.handle.net/10533/250998 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/8293730 | |
| dc.description | Association of n-hexanol molecules in cyclohexane forming clusters is studied by DFT and H-1 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. (C) 2015 Elsevier B.V. All rights reserved. | |
| dc.description | Regular 2015 | |
| dc.description | FONDECYT | |
| dc.description | FONDECYT | |
| dc.language | eng | |
| dc.relation | handle/10533/111557 | |
| dc.relation | handle/10533/111541 | |
| dc.relation | handle/10533/108045 | |
| dc.relation | https://doi.org/10.1016/j.cplett.2015.12.025 | |
| dc.rights | Atribución-NoComercial-SinDerivadas 3.0 Chile | |
| dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| dc.rights | info:eu-repo/semantics/article | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.title | Correlation between H-1 NMR chemical shifts of hydroxyl protons in n-hexanol/cyclohexane and molecular association properties investigated using density functional theory | |
| dc.title | CHEMICAL PHYSICS LETTERS | |
| dc.type | Articulo | |
| dc.type | info:eu-repo/semantics/publishedVersion |