Solvation of alkane and alcohol molecules. Energy contributions

In this work we conduct a systematic ab initio study of the solvation of sm all alkane, monoalcohol and diol molecules, in polar solvents with differen t properties. A choice of basis set suitable for the type of compounds unde r study is presented. The various components of the solvent-solute interact ion and the cavitation energy are treated individually and their variation with chain length and introduction of hydroxy groups assessed. The use of s olute molecules in which controlled changes are imposed allows for an estim ation of the relative contributions, thus eliminating accidental error canc ellation.