@article{oai:nagoya.repo.nii.ac.jp:00026009, author = {Arifin and Yokogawa, Daisuke and Schnupf, Udo and Irle, Stephan}, issue = {1}, journal = {The Journal of Physical Chemistry B}, month = {Jan}, note = {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.}, pages = {290--296}, title = {Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences}, volume = {122}, year = {2018} }