RELATIONSHIP BETWEEN MEASURED DIFFUSION-COEFFICIENTS AND CALCULATED MOLECULAR-SURFACE PROPERTIES

We show that the diffusion coefficients in both dry and swollen gelati n of a group of organic molecules can be expressed analytically in ter ms of computed molecular quantities: surface areas and measures of pos itive and negative electrostatic interaction tendencies, obtained by a b initio SCF calculations. The molecules' intrinsic mobilities are fou nd to vary inversely with size and to be enhanced in these media by we akly positive and strongly negative surface electrostatic potentials.