Collect. Czech. Chem. Commun. 1988, 53, 2320-2329

A preliminary report on a quantum-mechanical model for the energetics of a solute at the surface separating two immiscible liquid phases

Rosanna Bonaccorsia, Evaristo Ojalvob and Jacopo Tomasic

a Instituto di Chimica Quantistica ed Energetica Molecolare del CNR, 56100 Pisa, Italia
b Departamento de Química Física, Universidad de Extremadura, E-06071 Bajadoz, España
c Dipartimento di Chimica e Chimica Industriale, Universitá di Pisa, 56100 Pisa, Italia


The model considered here is directed to the problem of evaluation of free energy changes in the course of the passage of a solute M from solvent A to the second solvent B. It is applied to detailed description of the energetics of the solute passage (M in contact with the A/B separating surface) for n-alkanes, n-alcohols and n-primary amines. The difference in the behaviour due to the different composition of M is evident (engulfing versus buoyancy processes). The further text regards the transfer free energy change (A = water, B = p-xylene) for amines. A discussion of possible improvements of the model is presented also.