Crystal structure, Hirshfeld surface analysis and DFT study of (5E,5'E,6Z,6'Z)-6,6'-[ethane-1,2-diylbis(azanylylidene)]bis{5-[2-(4-fluorophenyl)- hydrazono]-3,3-dimethylcyclohexanone} 2.5-hydrate
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, vol.79, pp.297-312, 2023 (ESCI, Scopus)
- Publication Type: Article / Article
- Volume: 79
- Publication Date: 2023
- Doi Number: 10.1107/s2056989023001895
- Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE
- Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
- Page Numbers: pp.297-312
- Keywords: crystal structure, condensation, crystal packing, density functional theory, Hirshfeld surface analysis, hydrogen bonding., CYCLOADDITION, NMR
- Open Archive Collection: AVESIS Open Access Collection
- Ondokuz Mayıs University Affiliated: Yes
Abstract
The title compound, C30H34F2N6O2.2.5H(2)O, was obtained by condensation of 2-[2-(4-fluorophenyl)hydrazono]-5,5-dimethylcyclohexan-1,3-dione with ethylenediamine in ethanol and crystallized as a 1:2.5 hydrate in space group C2/c. The two independent molecules, with approximate crystallographic C-2 symmetries, have different conformations and packing environments, are stabilized molecules. A Hirshfeld surface analysis showed that H...H contacts make by far the largest (48-50%) contribution to the crystal packing. From DFT calculations, the LUMO-HOMO energy gap of the molecule is 0.827 eV.