Parallel and Perpendicular Packing in Mixed-Stack Cocrystals of Trimeric Perfluoro-ortho-phenylene Mercury and Benzo[1,2-b:6,5-b&prime;]dithiophene-4,5-dione Derivatives

Castaneda Raul; Risko Chad; Fonari Marina; Getmanenko Yulia; Timofeeva Tatiana

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CASTANEDA, Raul, RISKO, Chad, FONARI, Marina, GETMANENKO, Yulia, TIMOFEEVA, Tatiana. 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. In: Crystal Growth and Design, 2016, nr. 4(16), pp. 2190-2200. ISSN 1528-7483. DOI: https://doi.org/10.1021/acs.cgd.6b00001

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Crystal Growth and Design

Numărul 4(16) / 2016 / ISSN 1528-7483

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

DOI:https://doi.org/10.1021/acs.cgd.6b00001

Pag. 2190-2200

Castaneda Raul¹, Risko Chad², Fonari Marina¹³, Getmanenko Yulia¹⁴, Timofeeva Tatiana¹

¹ New Mexico Highlands University, Las Vegas,
² University of Kentucky, Lexington,
³ Institute of Applied Physics, Academy of Sciences of Moldova,
⁴ Georgia Institute of Technology

Disponibil în IBN: 27 iulie 2022

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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.

Cuvinte-cheie
aromatic compounds, Charge transfer, Mercury (metal), Quantum chemistry

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