dc.contributor.author | Filali, Mouad | |
dc.contributor.author | El Ghayati, Lhoussaine | |
dc.contributor.author | Hökelek, Tuncer | |
dc.contributor.author | Mague, Joel T. | |
dc.contributor.author | Ben-Tama, Abdessalam | |
dc.contributor.author | El Hadrami, El Mestafa | |
dc.contributor.author | Sebbar, Nada Kheira | |
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/S2056989019013732 | |
dc.identifier.uri | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829718/ | |
dc.identifier.uri | http://hdl.handle.net/11655/24442 | |
dc.description.abstract | The pyridazine ring deviates slightly from planarity. In the crystal, ribbons consisting of inversion-related chains of molecules extending along the a-axis direction are formed by C—HMthy⋯OCarbx (Mthy = methyl and Carbx = carboxylate) hydrogen bonds. The ribbons are connected into layers parallel to the bc plane by inversion-related C—HBnz⋯π(ring) interactions., The title compound, C22H16N4O2, contains two pyridine rings and one methoxycarbonylphenyl group attached to a pyridazine ring which deviates very slightly from planarity. In the crystal, ribbons consisting of inversion-related chains of molecules extending along the a-axis direction are formed by C—HMthy⋯OCarbx (Mthy = methyl and Carbx = carboxylate) hydrogen bonds. The ribbons are connected into layers parallel to the bc plane by C—HBnz⋯π(ring) (Bnz = benzene) interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (39.7%), H⋯C/C⋯H (27.5%), H⋯N/N⋯H (15.5%) and O⋯H/H⋯O (11.1%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, C—HMthy⋯OCarbx hydrogen-bond energies are 62.0 and 34.3 kJ mol−1, respectively. 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/S2056989019013732 | |
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 Methyl 4-[3,6-Bis(Pyridin-2-Yl)Pyridazin-4-Yl]Benzoate | |
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 11 | |
dc.description.index | PubMed | |
dc.description.index | WoS | |
dc.description.index | Scopus | |