Morphology of the diastereomeric salt of the alkaloid ephedrine and a chlorine substituted cyclic phosphoric acid (CLINAM).
Strom, C. S.; Leusen, F. J. J.; Geertman, R. M.; Ariaans, G. J. A.
J. Cryst. Growth, 171(1/2), 236-249 (English)

The morphol. of the diastereomeric salt of the alkaloid ephedrine and a Cl substituted cyclic H3PO4 was studied theor. by a 1st-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 calcd., 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 were used for computing the at. point charges.
 The structural morphol. follows from the total attachment energies.  The theor. growth habit depends sensitively on the choice of the employed
at. charge scheme.  The theor. morphol. of CLINAM crystals is discussed in the light of exptl. results.