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

ABSTRACT: The asymmetric unit of the title compound, C23H28O4, 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 b axis with its symmetry-related counterparts through C-H??(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.

SUBMITTER: Taia A 

PROVIDER: S-EPMC7057369 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

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

Taia Abdelmaoujoud A   Essaber Mohamed M   Hökelek Tuncer T   Aatif Abdeljalil A   Mague Joel T JT   Alsalme Ali A   Al-Zaqri Nabil N  

Acta crystallographica. Section E, Crystallographic communications 20200214 Pt 3

The asymmetric unit of the title compound, C<sub>23</sub>H<sub>28</sub>O<sub>4</sub>, 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 <i>b</i> axis with its symmetry-related counterparts through C-H⋯π(ring) inter-actions. Hirshfeld surf  ...[more]

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