Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methylphenyl)-imino]methyl}phenol

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dc.contributor.authorYagci, Nermin Kahveci
dc.contributor.authorFaizi, Md Serajul Haque
dc.contributor.authorAydin, Alev Sema
dc.contributor.authorDege, Necmi
dc.contributor.authorDogan, Onur Erman
dc.contributor.authorAgar, Erbil
dc.contributor.authorMashrai, Ashraf
dc.date.accessioned2021-01-14T18:10:32Z
dc.date.available2021-01-14T18:10:32Z
dc.date.issued2020
dc.departmentKKÜ
dc.descriptionDege, Necmi/0000-0003-0660-4721; Aydin, Alev Sema/0000-0002-3589-6025; Mashrai, Ashraf/0000-0002-6317-154X; Faizi, Md. Serajul Haque/0000-0002-4678-9508
dc.description.abstractIn the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intramolecular O-H center dot center dot center dot N hydrogen bond is observed, forming an intramolecular S(6) ring motif. The phenol ring is inclined by 45.73 (2)degrees from the plane of the aniline ring. In the crystal, molecules are linked along the b axis by O-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H center dot center dot center dot H (56.9%) and H center dot center dot center dot C/C center dot center dot center dot H (31.2%) interactions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined molecular structure, and the HOMO-LUMO energy gap is provided. The crystal studied was refined as an inversion twin.en_US
dc.description.sponsorshipOndokuz Mayis UniversityOndokuz Mayis University [PYO.FEN1906.19.001]en_US
dc.description.sponsorshipFunding for this research was provided by: Ondokuz Mayis University under project No. PYO.FEN1906.19.001.en_US
dc.identifier.citationYagci NK, Faizi MSH, Aydin AS, Dege N, Dogan OE, Agar E, Mashrai A. Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methyl-phen-yl)imino]-meth-yl}phenol. Acta Crystallogr E Crystallogr Commun. 2020 Jun 16;76(Pt 7):1075-1079.en_US
dc.identifier.doi10.1107/S2056989020007847
dc.identifier.endpage+en_US
dc.identifier.issn2056-9890
dc.identifier.pmid32695455
dc.identifier.scopus2-s2.0-85091705020
dc.identifier.scopusqualityQ3
dc.identifier.startpage1075en_US
dc.identifier.urihttps://doi.org/10.1107/S2056989020007847
dc.identifier.urihttps://hdl.handle.net/20.500.12587/12655
dc.identifier.volume76en_US
dc.identifier.wosWOS:000547498800019
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherINT UNION CRYSTALLOGRAPHYen_US
dc.relation.ispartofACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectcrystal structureen_US
dc.subjectSchiff baseen_US
dc.subjectintramolecular hydrogen bondingen_US
dc.subject2-hydroxy-5-methylbenzaldehydeen_US
dc.subjectp-tolylamineen_US
dc.titleCrystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methylphenyl)-imino]methyl}phenolen_US
dc.typeArticle

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