• Title of article

    Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis­­[2-meth­­oxy-4-(prop-2-en-1-yl)phen­­oxy]propane

  • Author/Authors

    Taia, Abdelmaoujoud Laboratory of Molecular Chemistry - Department of Chemistry - Faculty of Sciences Semlalia - University of Cadi Ayyad, Morocco , Essaber, Mohamed Laboratory of Molecular Chemistry - Department of Chemistry - Faculty of Sciences Semlalia - University of Cadi Ayyad, Morocco , Hökelek, Tuncer Department of Physics - Hacettepe University, Turkey , Aatif, Abdeljalil Laboratory of Molecular Chemistry - Department of Chemistry - Faculty of Sciences Semlalia - University of Cadi Ayyad, Morocco , Mague, Joel T. Department of Chemistry - Tulane University, USA , Alsalme, Ali Department of Chemistry - College of Science - King Saud University, Saudi Arabia , Al-Zaqri, Nabil Department of Chemistry - College of Science - King Saud University, Saudi Arabia

  • Pages
    12
  • From page
    1
  • To page
    12
  • Abstract
    The asymmetric unit of the title compound, C23H28O4, comprises two half-mol­ecules, with the other half of each mol­ecule being completed by the application of twofold rotation symmetry. The two completed mol­ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol­ecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C—H⋯π(ring) inter­actions. 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%) inter­actions. Optimized structures using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structures in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.
  • Keywords
    crystal structure , all­yl , meth­oxy­phen­oxy , C—H⋯π(ring) , Hirshfeld surface
  • Journal title
    Acta Crystallographica Section E: Crystallographic Communications
  • Serial Year
    2020
  • Full Text URL
    journals.iucr.org/e/issues/2020/03/00/wm5538/wm5538.pdf
  • Record number

    2624348

    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=10&DC=2624348