Taia Abdelmaoujoud, Essaber Mohamed, Hökelek Tuncer, Aatif Abdeljalil, Mague Joel T, Alsalme Ali, Al-Zaqri Nabil
Laboratory of Molecular Chemistry, Department of Chemistry, Faculty of Sciences Semlalia, University of Cadi Ayyad, PB. 2390, 40001 Marrakech, Morocco.
Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.
Acta Crystallogr E Crystallogr Commun. 2020 Feb 14;76(Pt 3):344-348. doi: 10.1107/S2056989020001681. eCollection 2020 Mar 1.
The asymmetric unit of the title compound, CHO, comprises two half-mol-ecules, with the other half of each mol-ecule being completed by the application of twofold rotation symmetry. The two completed mol-ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol-ecule forms chains extending parallel to the axis with its symmetry-related counterparts through C-H⋯π(ring) inter-actions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.4%), H⋯C/C⋯H (21.8%) and H⋯O/O⋯H (12.3%) inter-actions. Optimized structures using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structures in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.
标题化合物CHO的不对称单元由两个半分子组成，每个分子的另一半通过二次旋转对称性来完成。这两个完整的分子均呈V形外观，但构象不同。在晶体中，每个独立分子通过C-H⋯π(环)相互作用与其对称相关的对应物形成平行于轴延伸的链。晶体结构的 Hirshfeld 表面分析表明，晶体堆积中最重要的贡献来自H⋯H（65.4%）、H⋯C/C⋯H（21.8%）和H⋯O/O⋯H（12.3%）相互作用。使用密度泛函理论（DFT）在B3LYP/6-311 G(d,p)水平上优化的结构与固态下实验测定的分子结构进行了比较。阐明了HOMO-LUMO行为以确定能隙。
