Morphology of the diastereomeric salt of the alkaloid ephedrine and a chlorine substituted cyclic phosphoric acid (CLINAM)

Abstract

The morphology of the diastereomeric salt of the alkaloid ephedrine and a chlorine substituted cyclic phosphoric acid is studied theoretically by means of a first-principles application of Hartman's PBC theory. A rigorous graph-theoretic derivation of the F slices of CLINAM and 2,4-DICLINAM has yielded all possible growth layers and their orientations. The Coulomb and Van der Waals contributions to the energy quantities characterizing CLINAM are calculated, using the Ewald formulation adjusted to lamina shapes, exactly and free from adjustable parameters. Several schemes of computing partial charges, in combination with energy minimization techniques are used for computing the atomic point charges. The structural morphology follows from the total attachment energies. The theoretical growth habit depends sensitively on the choice of the employed atomic charge scheme. The theoretical morphology of CLINAM crystals is discussed in the light of experimental results.