A COMPUTATIONAL ABINITIO MODEL FOR THE EVALUATION OF THERMODYNAMIC FUNCTIONS FOR SOLVENT TRANSFER PROCESSES

A procedure addressed at the evaluation of solvent transfer free energy and then of partition coefficients, based on ab initio quantum mechanical procedures is here presented. Other thermodynamical transfer functions may be easily derived within this approach. There are no limitations, in principle, on the chemical composition of the solute and of the solvents, as well as on the temperature. The chemical composition of the material system may suggest however some simplifications, varying from case to case. The potentialities of the model are here illustrated with calculations concerning the water --> n-octanol transfer for hydrocarbons.