dc.contributor.author | Ghandour, Ismail | |
dc.contributor.author | Bouayad, Abdelouahed | |
dc.contributor.author | Hökelek, Tuncer | |
dc.contributor.author | Haoudi, Amal | |
dc.contributor.author | Capet, Frédéric | |
dc.contributor.author | Renard, Catherine | |
dc.contributor.author | Kandri Rodi, Youssef | |
dc.date.accessioned | 2021-06-03T09:15:01Z | |
dc.date.available | 2021-06-03T09:15:01Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 2056-9890 | |
dc.identifier.uri | http://dx.doi.org/10.1107/S2056989019007801 | |
dc.identifier.uri | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6659335/ | |
dc.identifier.uri | http://hdl.handle.net/11655/24441 | |
dc.description.abstract | The title molecule consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.61 (5)° with respect to the phenyl rings, while the dihedral angle between the two phenyl rings is 62.06 (5)°. In the crystal, C—HProp⋯OImdzln (Prop = prop-2-yn-1-yl and Imdzln = imidazolidine) hydrogen bonds link the molecules into infinite chains along the b-axis direction. Two weak C—HPhen⋯π interactions are also observed., The title compound, C21H16N2O2, consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.61 (5)° with respect to the phenyl rings, while the dihedral angle between the two phenyl rings is 62.06 (5)°. In the crystal, intermolecular C—HProp⋯OImdzln (Prop = prop-2-yn-1-yl and Imdzln = imidazolidine) hydrogen bonds link the molecules into infinite chains along the b-axis direction. Two weak C—HPhen⋯π interactions are also observed. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (43.3%), H⋯C/C⋯H (37.8%) and H⋯O/O⋯H (18.0%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that the C—HProp⋯OImdzln hydrogen-bond energy in the crystal is −40.7 kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/6–311G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. | |
dc.language.iso | en | |
dc.relation.isversionof | 10.1107/S2056989019007801 | |
dc.rights | Attribution 4.0 United States | |
dc.rights | info:eu-repo/semantics/openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Crystal Structure, Hirshfeld Surface Analysis And InterAction Energy And Dft Studies Of 5,5-Diphenyl-1,3-Bis(Prop-2-Yn-1-Yl)Imidazolidine-2,4-Dione | |
dc.type | info:eu-repo/semantics/article | |
dc.type | info:eu-repo/semantics/publishedVersion | |
dc.relation.journal | Acta Crystallographica Section E: Crystallographic Communications | |
dc.contributor.department | Fizik Mühendisliği | |
dc.identifier.volume | 75 | |
dc.identifier.issue | Pt 7 | |
dc.description.index | PubMed | |
dc.description.index | WoS | |
dc.description.index | Scopus | |