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

Taia, Abdelmaoujoud; Essaber, Mohamed; HÖKELEK, TUNCER; Aatif, Abdeljalil; Mague, Joel; Alsalme, Ali; Al-Zaqri, Nabil

doi:10.1107/s2056989020001681

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

Atıf İçin Kopyala

Taia A., Essaber M., HÖKELEK T., Aatif A., Mague J. T., Alsalme A., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.76, ss.344-355, 2020 (ESCI)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 76
Basım Tarihi: 2020
Doi Numarası: 10.1107/s2056989020001681
Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
Sayfa Sayıları: ss.344-355
Hacettepe Üniversitesi Adresli: Evet

Özet

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 center dot center dot center dot pi(ring) interactions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (65.4%), H center dot center dot center dot C/C center dot center dot center dot H (21.8%) and H center dot center dot center dot O/O center dot center dot center dot 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.