π-Complexation and C—H hydrogen bonding in the formation of colored cocrystals
π-Complexation and C—H hydrogen bonding in the formation of colored cocrystals
复制标题
有色共晶形成中的α-络合和 C-H 氢键
DOI：
10.1107/s2053229623002231
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发表时间：
2023
期刊：
影响因子：
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通讯作者：
Bowling, Nathan P.
中科院分区：
文献类型：
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作者：
Bosch, Eric;Moreno, Bryce S.;Bowling, Nathan P.
本研究评估了电荷转移、电子给体受体π-π络合和C-H氢键结合形成有色共晶的可能性。本文报道了4-和3-{2-[4-（二甲氨基）苯基]乙炔基}吡啶与1-[2-（3，5-二硝基苯基）乙炔基]-2，3，5，6-四氟苯（均为C14 H4 F4 N2 O 4·C15 H14 N2）形成的红色1：1共晶的晶体结构。分子间相互作用能计算证实，π堆积相互作用占主导地位的每个晶体结构内的分子间相互作用。Hirshfeld表面计算揭示的紧密接触主要是C-H与N，O和F原子的相互作用。
The present study evaluates the potential combination of charge-transfer electron-donor–acceptor π–π complexation and C—H hydrogen bonding to form colored cocrystals. The crystal structures of the red 1:1 cocrystals formed from the isomeric pyridines 4- and 3-{2-[4-(dimethylamino)phenyl]ethynyl}pyridine with 1-[2-(3,5-dinitrophenyl)ethynyl]-2,3,5,6-tetrafluorobenzene, both C14H4F4N2O4·C15H14N2, are reported. Intermolecular interaction energy calculations confirm that π-stacking interactions dominate the intermolecular interactions within each crystal structure. The close contacts revealed by Hirshfeld surface calculations are predominantly C—H interactions with N, O, and F atoms.