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dc.contributor.authorGhandour, Ismail
dc.contributor.authorBouayad, Abdelouahed
dc.contributor.authorHökelek, Tuncer
dc.contributor.authorHaoudi, Amal
dc.contributor.authorCapet, Frédéric
dc.contributor.authorRenard, Catherine
dc.contributor.authorKandri Rodi, Youssef
dc.date.accessioned2021-06-03T09:15:01Z
dc.date.available2021-06-03T09:15:01Z
dc.date.issued2019
dc.identifier.issn2056-9890
dc.identifier.urihttp://dx.doi.org/10.1107/S2056989019007801
dc.identifier.urihttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC6659335/
dc.identifier.urihttp://hdl.handle.net/11655/24441
dc.description.abstractThe 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.isoen
dc.relation.isversionof10.1107/S2056989019007801
dc.rightsAttribution 4.0 United States
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleCrystal 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.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.relation.journalActa Crystallographica Section E: Crystallographic Communications
dc.contributor.departmentFizik Mühendisliği
dc.identifier.volume75
dc.identifier.issuePt 7
dc.description.indexPubMed
dc.description.indexWoS
dc.description.indexScopus


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