Understanding charge transfer stacking mode in cocrystals involving Tetrachloro-p-benzoquinone via experimental (SXRD, DSC-TGA, DRS) studies and hirshfeld surfaces analysis

作者：Du, Man; Wang, Mingliang^*; Zhang, Ruimin

来源：CRYSTAL RESEARCH AND TECHNOLOGY, 2017, 52(3): 1600329.

DOI：10.1002/crat.201600329

• charge transfer
• cocrystal
• mixed-stack
• segregated-stack
• hirshfeld surfaces

Three binary charge-transfer cocrystals (I, II, III) were obtained by solvent evaporation method, involving 1-acetyl-3- phenyl-5-(1-pyrenyl)-pyrazoline(APPP), 1-(5-(anthracen-9-yl)-3-(4-methoxyphen-yl)-4,5-dihydropyrazol-1-yl) ethanone (AMPE) and 1-phenyl-3-(pyren-1-yl) prop-2-en-1-one (PPPO) as electron donor (D), Tetrachloro-p-benzoquinone (TCQ) as electron acceptor (A), respectively. Single crystal X-ray diffraction, solid-state absorption and thermal behaviours were exploited to investigate their structures. For the different types of donors, crystal structure analysis revealed that cocrystal I and III exhibit face-to-face mixed-stacking mode forming DADDAD chains between pyrene moiety and TCQ while cocrystal II adopts separated-stacking mode for AMPE and TCQ molecules. Moreover, Hirshfeld surfaces analysis was utilized to investigate the intermolecular interactions in these cocrystals. The different charge-transfer stacking modes between donor and acceptor molecules in these crystals can be affected by the design of electron donor.

• 出版日期2017-3
• 单位东南大学