Intra- and extra-molecular electrostatic potentials in vitamin C

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Solid state binding energy shifts of inner-shell levels in ascorbic acid and some related model compounds were examined using the SCC-AMEP model. The relaxation effects were approximately but explicitly taken into account by employing transition potential and equivalent core concepts. It is shown that the final state polarization (relaxation ) effect is decisive in determining the most favourable site of protonation. The calculated ab initio extramolecular electrostatic potential contours proved useful in this respect. The results discussed in the present paper are in accordance with chemical intuition and available experimental findings. They provide a rather nice illustration of the importance of the electrostatic potential in rationalizing chemical phenomena.