Perylene Diimide Triple Helix Formation in the Solid State,Crystal Growth & Design

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Perylene Diimide Triple Helix Formation in the Solid State
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1021/acs.cgd.7b01268
Sarah L. Haddow ₁ , David J. Ring ₁ , Hena Bagha ₁ , Nicholas Pearce ₁ , Harriet Nowell ₂ , Alexander J. Blake ₁ , William Lewis ₁ , Jonathan McMaster ₁ , Neil R. Champness ₁

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The structural characterization of single crystals of di-4-pyridyl-substituted 3,4,9,10-perylenetetracarboxylic diimide reveals a surprising triple helical arrangement. The intermolecular interactions that lead to such an arrangement are investigated by Hirshfeld surface analysis and indicate that the supramolecular structure arises due to a combination of C–H···O interactions and π–π stacking interactions between adjacent perylene diimide (PDI) species. The interplay of these interactions leads to the formation of a tubular structure enclosed by the triple helix of PDI molecules. In contrast, the analogous phenyl-substituted molecule forms a simple one-dimensional stack of PDI molecules which is also unusual in that the perylene core adopts an essentially planar arrangement despite bay substitution.

中文翻译：

ylene二酰亚胺三螺旋的固态形成

二-4-吡啶基取代的3,4,9,10-per四羧酸二酰亚胺的单晶的结构表征揭示了令人惊讶的三螺旋排列。通过Hirshfeld表面分析研究了导致这种排列的分子间相互作用，并表明超分子结构是由于相邻per二酰亚胺（PDI）物种之间的C–H··O相互作用和π–π堆积相互作用的结合而产生的。这些相互作用的相互作用导致形成由PDI分子的三重螺旋包围的管状结构。相反，类似的苯基取代的分子形成PDI分子的简单一维堆叠，这也是不寻常的，尽管despite取代，the核仍采用基本平面的排列。

更新日期：2018-01-08

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