Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
| Autor: | Abdelmaoujoud Taia, Nabil Al-Zaqri, Mohamed Essaber, Tuncer Hökelek, Ali Alsalme, Abdeljalil Aatif, Joel T. Mague |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Surface (mathematics)
crystal structure Band gap Solid-state Crystal structure allyl 010402 general chemistry 010403 inorganic & nuclear chemistry Ring (chemistry) 01 natural sciences Research Communications Crystal chemistry.chemical_compound Propane General Materials Science c—h...π(ring) Crystallography Hirshfeld surface C—H⋯π(ring) General Chemistry Condensed Matter Physics methoxyphenoxy 3. Good health 0104 chemical sciences chemistry QD901-999 Density functional theory allyl methoxyphenoxy |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications Acta Crystallographica Section E: Crystallographic Communications, Vol 76, Iss 3, Pp 344-348 (2020) |
| ISSN: | 2056-9890 |
| Popis: | Two different molecules with point group symmetry 2 are present in the crystal structure of the title compound. Each independent molecule forms chains parallel to the b axis with its symmetry-related counterparts through C—H⋯π(ring) interactions. 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. |
| Databáze: | OpenAIRE |
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