Approaches to the Problem of Solvation Calculations in Polar and Charged Molecules

The Robert Robinson Laboratories, The University of Liverpool, Liverpool L69 3BX, U.K. 

A knowledge of the precise conformation in solution of any molecule is fundamental to our understanding of its physical, chemical and particularly pharmacological properties [1]. Nevertheless, the general calculation of the conformational energies of molecules in solution continues to challenge all available theoretical methods. We wish to detail here some approaches to the solvation problem which we are developing. 

It is convenient, but arbitrary division to classify intermolecular forces into three types viz. 

It should, however, be noted that in principle it is possible to combine both methods (see Reference 2 for a full discussion). This supermolecule-continuum approach has not yet been applied in practice. 

In this the energy of the molecule in solution (E ) is the energy in the vapour (E ) minus the energy of the molecular electric field in the dielectric. This electric field is 

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APPROACHES TO THE PROBLEM OF SOLVATION CALCULATIONS IN POLAR AND CHARGED MOLECULES... 

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