ANALYTICAL REPRESENTATION AND PREDICTION OF MACROSCOPIC PROPERTIES - A GENERAL INTERACTION PROPERTIES FUNCTION

• We present a procedure whereby quantities computed for an isolated molecule can be used to represent and predict macroscopic properties that reflect molecular interactions. Such representations are all special cases of a General Interaction Properties Function (GIPF). The molecular quantities are evaluated on the surface of the molecule, defined as the 0.001 au contour of its electronic density; most of them are related to its electrostatic potential. Among the macroscopic properties for which GIPF expressions have been developed are aqueous acidities, boiling points, critical constants, partition coefficients, heats of vaporization, solubilities in supercritical fluids and hydrogen bonding parameters. The GIPF approach is expected to facilitate the design of molecules for specific purposes such as haptens in immunochemistry, since it identifies the key factors that determine particular properties and provides a means for evaluating proposed compounds prior to their syntheses.

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NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

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