Journal
CRYSTAL GROWTH & DESIGN
Volume 16, Issue 4, Pages 2190-2200Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.6b00001
Keywords
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Funding
- NSF [DMR-0934212, DMR-1523611, IIA-130134]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1523611] Funding Source: National Science Foundation
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Seven cocrystals derived from 2,7-substituted benzo[1,2-b:6,5-b']dithiophene-4,5-diones (BDDO) and trimeric perfluoro-o-phenylene mercury (TPPM) exhibit two prominent packing motifs: parallel mixed stacks and T-shaped columnar structures. The varied packing patterns reveal an interplay of noncovalent intermolecular interactions that depend on the nature of the BDDO 2,7-substituents and on the crystallization conditions. Quantum-chemical analyses show little charge-transfer character in the mixed-stack structures, suggesting limited electronic interaction among the mixed TPPM and BDDO constituents. The variations in molecular packing with rather minimal change in chemical structure expose the ability to fine-tune the structure of these molecular cocrystals.
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