College of Chemistry and Material Science, Shanxi Normal University, Taiyuan, Shanxi 030006, People's Republic of China.
College of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
Acta Crystallogr C Struct Chem. 2023 Feb 1;79(Pt 2):36-42. doi: 10.1107/S2053229622011822. Epub 2023 Jan 13.
Two binary cocrystals of 1,4-diiodotetrafluorobenzene (1,4-DITFB, CFI) and 1,3,5-trifluoro-2,4,6-triiodobenzene (1,3,5-TITFB, CFI) with the flexible 2-{[(naphthalen-2-yl)methyl]sulfanyl}pyridine 1-oxide (NTPO, CHNOS) molecule were successfully prepared and characterized by X-ray diffraction and quantum chemistry calculation methods. X-ray diffraction analysis reveals that the conformation of the flexible NTPO molecule has been changed significantly after introducing the 1,4-DITFB or 1,3,5-TITFB molecule into the NTPO lattice. Also the formation of the binary cocrystals is driven mainly by robust C-I...O-N halogen bonds and π-hole...π-bond interactions, and they possess `sandwich' structural frameworks. Moreover, interaction energy analysis and AIM analysis were used to explore the contribution of different fragments to the structural stability and the corresponding electronic properties, which reveals that the robust halogen bonds with shorter bonding lengths [2.768 (4) and 2.789 (3) Å] are suggested to be covalent to a certain degree.
成功制备并通过 X 射线衍射和量子化学计算方法对 1,4-二碘四氟苯（1,4-DITFB，CFI）和 1,3,5-三氟-2,4,6-三碘苯（1,3,5-TITFB，CFI）与柔性 2-[[（萘-2-基）甲基]硫基]吡啶 1-氧化物（NTPO，CHNOS）分子的两个二元共晶进行了表征。X 射线衍射分析表明，在将 1,4-DITFB 或 1,3,5-TITFB 分子引入 NTPO 晶格后，柔性 NTPO 分子的构象发生了显著变化。二元共晶的形成主要是由强大的 C-I...O-N 卤键和π-hole...π键相互作用驱动的，它们具有“三明治”结构框架。此外，还使用相互作用能分析和 AIM 分析探讨了不同片段对结构稳定性和相应电子性质的贡献，这表明具有较短键长[2.768（4）和 2.789（3）Å]的强大卤键在一定程度上具有共价键的性质。
