The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute–solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.
@article{osti_1659569,
author = {Arifin and Yokogawa, Daisuke and Schnupf, Udo and Irle, Stephan},
title = {Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences},
annote = {The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute–solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.},
doi = {10.1021/acs.jpcb.7b10270},
url = {https://www.osti.gov/biblio/1659569},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
issn = {ISSN 1520-6106},
number = {1},
volume = {122},
place = {United States},
publisher = {American Chemical Society},
year = {2017},
month = {12}}