2,6-二碘-4-硝基甲苯和2,4,6-三溴甲苯的晶体结构及 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 2,6-di-iodo-4-nitro-toluene and 2,4,6-tri-bromo-toluene.
作者信息
Medjroubi Mohamed Larbi, Boudjada Ali, Hamdouni Noudjoud, Brihi Ouarda, Jeannin Olivier, Meinnel Jean
机构信息
Laboratoire de Cristallographie, Département de Physique, Université Mentouri-Constantine, 25000 Constantine, Algeria.
UMR 6226 CNRS-Université Rennes 1 'Sciences Chimiques de Rennes', Equipe 'Matière Condensée et Systèmes Electroactifs', Bâtiment 10C Campus de Beaulieu, 263 Avenue du Général Leclerc, F-35042 Rennes, France.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Jul 31;76(Pt 8):1391-1397. doi: 10.1107/S2056989020010270. eCollection 2020 Aug 1.
The title compounds, 2,6-di-iodo-4-nitro-toluene (DINT, CHINO) and 2,4,6-tri-bromo-toluene (TBT, CHBr,), are tris-ubstituted toluene mol-ecules. Both mol-ecules are planar, only the H atoms of the methyl group, and the nitro group in DINT, deviate significantly from the plane of the benzene ring. In the crystals of both compounds, mol-ecules stack in columns up the shortest crystallographic axis, . the axis in DINT and the axis in TBT. In the crystal of DINT, mol-ecules are linked short N-O⋯I contacts, forming chains along [100]. In TBT, mol-ecules are linked by C-H⋯Br hydrogen bonds, forming chains along [010]. Hirshfeld surface analysis was used to explore the inter-molecular contacts in the crystals of both DINT and TBT.
标题化合物2,6-二碘-4-硝基甲苯（DINT，CHINO）和2,4,6-三溴甲苯（TBT，CHBr₃）是三取代甲苯分子。两个分子都是平面的，只有甲基的H原子以及DINT中的硝基显著偏离苯环平面。在这两种化合物的晶体中，分子沿着最短的晶轴堆积成列，DINT中沿着a轴，TBT中沿着b轴。在DINT晶体中，分子通过短的N-O⋯I接触相连，沿着[100]形成链。在TBT中，分子通过C-H⋯Br氢键相连，沿着[010]形成链。使用 Hirshfeld 表面分析来探究DINT和TBT晶体中的分子间接触。
Zotero 插件