Crystal Structure, Spectroscopic and DFT Computational Studies of N-(4-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine

Basit Öğe Kaydı
dc.contributor.authorTanak, Hasan
dc.contributor.authorKaratas, Sadiye
dc.contributor.authorMeral, Seher
dc.contributor.authorAgar, Aysen Alaman
dc.date.accessioned2025-03-23T19:31:38Z
dc.date.available2025-03-23T19:31:38Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractA novel Schiff base compound was synthesized and characterized by IR spectroscopy and X-ray diffraction method. The compound crystallizes in monoclinic space group P21/c with Z = 4 in the unit cell. The ring systems are perfectly planar but the whole molecule is not planar. The dihedral angle between the thiophene and phenyl rings is 38.7(3)degrees. In the crystal, intermolecular C-H center dot center dot center dot O interactions link the molecules into a C(7) chain along the [20 $$(1) over bar] direction. The crystal packing is also stabilized by N-O center dot center dot center dot pi interaction. The molecular structure and vibrational frequencies of the title compound were calculated using the DFT/B3LYP method with the 6-311++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies show good agreement with experimental results.
dc.description.sponsorshipResearch Centre of Ondokuz Mayis University [PYO.FEN.1904.18.003]
dc.description.sponsorshipThis study was supported financially by the Research Centre of Ondokuz Mayis University (project no. PYO.FEN.1904.18.003).
dc.identifier.doi10.1134/S1063774520070263
dc.identifier.endpage1225
dc.identifier.issn1063-7745
dc.identifier.issn1562-689X
dc.identifier.issue7
dc.identifier.scopus2-s2.0-85096522804
dc.identifier.scopusqualityQ4
dc.identifier.startpage1221
dc.identifier.urihttps://doi.org/10.1134/S1063774520070263
dc.identifier.urihttps://hdl.handle.net/11486/5325
dc.identifier.volume65
dc.identifier.wosWOS:000592546300025
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofCrystallography Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectAcetylenic Ketones
dc.titleCrystal Structure, Spectroscopic and DFT Computational Studies of N-(4-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu