Journal of Physical Chemistry B, Vol.122, No.1, 290-296, 2018
Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences
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 alpha- and beta-glucose in H2O are well reproduced with the obtained ratio of 35:65 for alpha- and beta-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.