Abstract
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.
Original language | English |
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Pages (from-to) | 2190-2200 |
Number of pages | 11 |
Journal | Crystal Growth and Design |
Volume | 16 |
Issue number | 4 |
DOIs | |
State | Published - Apr 6 2016 |
Bibliographical note
Funding Information:The authors are grateful for NSF support via DMR-0934212 and DMR-1523611 (PREM) and IIA-130134. C.R. thanks the University of Kentucky Vice President for Research for start-up funds. Benzo[1,2-b:6,5-b']dithiophene-4,5-dione derivatives were synthesized by Y.A.G. in the lab of Professor Seth R. Marder, who is acknowledged for providing these materials for the study. Y.A.G. thanks Dr. Kyril Solntsev for support. R.C. thanks the instructors of the American Crystallographic Asociation summer course for assistance in the refining of three structures.
Publisher Copyright:
© 2016 American Chemical Society.
ASJC Scopus subject areas
- Chemistry (all)
- Materials Science (all)
- Condensed Matter Physics