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On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility

Author
Henao, A.; Johnston, A.; Guardia, E.; McLain, S.; Pardo, L.
Type of activity
Journal article
Journal
Physical chemistry chemical physics
Date of publication
2016-09-07
Volume
18
Number
33
First page
23006
Last page
23016
DOI
https://doi.org/10.1039/c6cp04183c Open in new window
Repository
http://hdl.handle.net/2117/98780 Open in new window
URL
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP04183C#!divAbstract Open in new window
Abstract
Although they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, it might be predicted that this enhanced solubility is due to association between drugs and the less polar -CH3 groups on methanol. In this work, detailed analysis on the atomic structural interactions between water, methanol and the small molecule indole – which is a precur...
Citation
Henao, A., Johnston, A., Guardia, E., McLain, S., Pardo, L. On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility. "Physical chemistry chemical physics", 7 Setembre 2016, vol. 18, núm. 33, p. 23006-23016.
Keywords
Metanol Efecto hidrófobo
Group of research
CEBIM - Molecular Biotechnology Centre
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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