Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights
2019-05-16T15:41:47Z (GMT)
by
Organic molecules tend to close pack to form
dense structures when they are crystallized from organic solvents. Porous
molecular crystals defy this rule: they typically crystallize with lattice
solvent in the interconnected pores. However, the design and discovery of such structures
is often challenging and time consuming, in part because it is difficult to
predict solvent effects on crystallization. Here, we combine crystal structure
prediction (CSP) with a high-throughput crystallization screening method to
accelerate the discovery of stable hydrogen-bonded frameworks. We exemplify
this strategy by finding new phases of two well-studied molecules in a
computationally targeted way. Specifically, we find a new porous polymorph of
trimesic acid, δ-TMA,
that has a guest free hexagonal pore structure, as well as three new solvent-stabilized
diamondoid frameworks of
adamantane-1,3,5,7-tetracarboxylic acid (ADTA).
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CC BY 4.0