TY - JOUR
T1 - Parallel and Perpendicular Packing in Mixed-Stack Cocrystals of Trimeric Perfluoro-ortho-phenylene Mercury and Benzo[1,2-b:6,5-b′]dithiophene-4,5-dione Derivatives
AU - Castañeda, Raúl
AU - Fonari, Marina S.
AU - Risko, Chad
AU - Getmanenko, Yulia A.
AU - Timofeeva, Tatiana V.
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/4/6
Y1 - 2016/4/6
N2 - 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.
AB - 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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U2 - 10.1021/acs.cgd.6b00001
DO - 10.1021/acs.cgd.6b00001
M3 - Article
AN - SCOPUS:84964579701
SN - 1528-7483
VL - 16
SP - 2190
EP - 2200
JO - Crystal Growth and Design
JF - Crystal Growth and Design
IS - 4
ER -