Figure 4
Computed crystal energy landscapes obtained using B86bPBE-XDM with the light basis set: (a) XXVII, (b) XXVIII, (c) XXXI, (d) XXXII, (e) XXXIII. The green circles indicate the structure that is the best match to the most-stable experimental polymorph, while the blue circles indicate the structure of a second, less-stable polymorph, including major and minor components for compound XXXI. For this same compound, an additional low-density form with large crystal voids, indicated by the red circle, was identified after removal of solvent from a solvate structure. |