Effects of internal rotations on solvation thermodynamics: their role in the anomalous solvation of amines

It is pointed out that the recently proposed corrections to the free energy for the anomalous solvation of small amines due to the effect of internal rotation not only improve in an essential way the results of high-level simulations but also the results of other solvation models, except in two cases where the model parameters were fitted directly to the data and the effects in question may thus have been included automatically. The possibilities of obtaining direct evidence for the existence of these effects are discussed briefly. (C) 1999 Elsevier Science B.V. All rights reserved.