Abstract
Single-crystal to single-crystal polymorphic transformations in molecular solids are relatively rare, with changes in crystal structure more commonly leading to destruction of the parent crystal. H...
Highlights
Understanding polymorphism and phase transformations in molecular crystals is crucial to enable the effective manufacture and exploitation of this important class of materials
The progress in crystal structure prediction (CSP) methods in recent years[11,45] has reached the stage where it is starting to inform experimental screening approaches[46,47] to allow targeted crystallization of computationally predicted polymorphs.[48−51] Conformational analysis of a DES molecule in the gas phase resulted in eight conformational minima within 4 kJ/mol of the global minimum (Supporting Information, Section 2.1)
Alternative evaluations of the relative stability of the CSP generated structures suggested that the hydrogen-bonded structures were thermodynamically less likely than form I and III (Supporting Information, Section 2.3)
Summary
Understanding polymorphism and phase transformations in molecular crystals is crucial to enable the effective manufacture and exploitation of this important class of materials. Polymorphism[1,2] describes the ability of a chemical compound to adopt different crystal packing arrangements. Conformational polymorphs contain molecular conformations that approximate different isolated molecule conformational minima.[3−5] Polymorphism is ubiquitous[4] and has been reported for foodstuffs,[6] pigments,[7] agrochemical products,[8,9] and pharmaceuticals.[10] While single-crystal to single-crystal transformations in molecular solids are relatively rare, the structural basis for such transitions is of considerable interest given the impact on key material properties that can result. It may be necessary to control such transformations to ensure consistent performance or to deliberately exploit them to realize structures with desirable functions
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