Abstract
The compression of stearic acid monolayers in Langmuir trough experiments was studied using a two-dimensional model. The minimum energy configurations of three hydrated acid molecules were obtained using molecular mechanics, and the water coordination number determined by comparing the semiempirically calculated and experimental dipole moments. Mapping the potential energy surface revealed at least two low energy paths which could account for the experimentally observed changes in dipole moment in the region of high molecular compression. The first involved a change in the orientation of the water molecule in the hydrated acid, with no change in the carbonyl group geometry; the second involved reorientation of the water molecule followed by slight compression of the carbonyl bond angle.
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