Journal
CRYSTAL GROWTH & DESIGN
Volume 18, Issue 2, Pages 855-863Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.7b01321
Keywords
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Funding
- Science Foundation Ireland through the SFI-SIRG Grant [15/SIRG/3577]
- Science Foundation Ireland (SFI) [15/SIRG/3577] Funding Source: Science Foundation Ireland (SFI)
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Crystalline solid solutions have the potential to afford tunable materials for pharmaceutical and technological applications. Urifortunately, these poorly understood phases are difficult to obtain and, hence, to study. In fact, commonly accepted empirical rules prescribe that only Molecules of similar site and electron distribution are mutually soluble in the solid state. Here, despite the evident structural and electronic differences, the enantiomers Of malic acid-arid tartaric acid are crystallized together in a variable stoichiometric ratio to produce both cocrystals and solid solutions. In some cases, physical mixtures are observed. The composition and polymorphism of the crystalline products are explained by DFT-d molecular substitution calculations, for the cocrystallized molecules in different (known) structures. At the same time, from a crystal engineering perspective, the behavior of this,complex system is rationalized thanks to the existence of intermediate cocrystal forms that merge the structural features of the pure molecular components.
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