Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol

Basit Öğe Kaydı
dc.contributor.authorCinar, Emine Berrin
dc.contributor.authorFaizi, Md Serajul Haque
dc.contributor.authorYagci, Nermin Kahveci
dc.contributor.authorDogan, Onur Erman
dc.contributor.authorAydin, Alev Sema
dc.contributor.authorAgar, Erbil
dc.contributor.authorDege, Necmi
dc.date.accessioned2021-01-14T18:10:23Z
dc.date.available2021-01-14T18:10:23Z
dc.date.issued2020
dc.departmentKKÜ
dc.descriptionDege, Necmi/0000-0003-0660-4721; CINAR, Emine Berrin/0000-0001-7617-3459; Mashrai, Ashraf/0000-0002-6317-154X; Faizi, Md. Serajul Haque/0000-0002-4678-9508
dc.description.abstractThe title compound, C15H14N2O3, was prepared by condensation of 2-hydroxy-5-methyl-benzaldehyde and 2-methyl-3-nitro-phenylamine in ethanol. The configuration of the C=N bond is E. An intramolecular O-H center dot center dot center dot N hydrogen bond is present, forming an S(6) ring motif and inducing the phenol ring and the Schiff base to be nearly coplanar [C- C-N-C torsion angle of 178.53 (13)degrees]. In the crystal, molecules are linked by C-H center dot center dot center dot O interactions, forming chains along the b-axis direction. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H center dot center dot center dot H (37.2%), C center dot center dot center dot H (30.7%) and O center dot center dot center dot H (24.9%) interactions. The gas phase density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared to the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.en_US
dc.identifier.citationCinar, E. B., Faizi, M. S. H., YAĞCI, N. K., Doğan, O. E., Aydin, A. S., Ağar, E., ... DEGE, N.(2020). Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol. ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS , vol.76, 1551-1561.en_US
dc.identifier.doi10.1107/S2056989020011652
dc.identifier.endpage+en_US
dc.identifier.issn2056-9890
dc.identifier.pmid33117562
dc.identifier.scopus2-s2.0-85092453052
dc.identifier.scopusqualityQ3
dc.identifier.startpage1551en_US
dc.identifier.urihttps://doi.org/10.1107/S2056989020011652
dc.identifier.urihttps://hdl.handle.net/20.500.12587/12560
dc.identifier.volume76en_US
dc.identifier.wosWOS:000577165000003
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.subject2-hydroxy-5-methyl-benzaldehydeen_US
dc.subject2-methyl-3-nitro-phenylamineen_US
dc.subjectSchiff baseen_US
dc.titleCrystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenolen_US
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim
İsim:
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol.pdf
Boyut:
1.02 MB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin/Full Text
İndir

Koleksiyon

WOS İndeksli Yayınlar Koleksiyonu
Makale Koleksiyonu
PubMed İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu