Exploring crystal structure, Hirshfeld surface and quantum mechanical attributes of symmetric thiophene Schiff base

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dc.authoridV G, Viju Kumar/0000-0003-1069-8118
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.contributor.authorMeral, Seher
dc.contributor.authorAgar, Aysen Alaman
dc.contributor.authorCinar, Emine Berrin
dc.contributor.authorDege, Necmi
dc.contributor.authorKanmazalp, Sibel Demir
dc.contributor.authorVidya, V. G.
dc.contributor.authorKumar, V. G. Viju
dc.date.accessioned2025-03-23T19:42:17Z
dc.date.available2025-03-23T19:42:17Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractA novel compound (1E,1 ' E)-N,N '-(ethane-1,2-diyl)bis(1-(5-nitrothiophen-2-yl)methanimine) [EDNM] was synthesized from thiophene derivative in view to get multidentate ligand with potential biological activity. EDNM is characterized by FT-IR, 1H and 13C NMR and UV-Vis spectroscopic techniques and confirmed by SCXRD. EDNM crystallizes in the monoclinic system with P21/c space group with Z value 4 and unit cell parameters a = 5.6540(3) angstrom, b = 17.9249(8) angstrom and c = 7.5077(5) angstrom. DFT was employed for theoretical evaluations using B3LYP with the basis set 6-311 + + G (d,p). Geometry optimization, vibrational analysis, NMR, electronic absorption, MEP, FMO, Mulliken charges and NBO analysis were performed, thereby establishing the nature of reactive sites, band energy gap and atomic charges of EDNM. Theoretical values matched well with the experimental findings. NBO analysis revealed the donor acceptor interactions in molecule. Analysis of global reactivity descriptors along with Fukui indices outlines the elaborate scheme of reactive sites of the molecule, and Hirshfeld surface investigation revealed the intermolecular interactions in crystal packing.
dc.identifier.doi10.1007/s13738-023-02900-z
dc.identifier.endpage3102
dc.identifier.issn1735-207X
dc.identifier.issn1735-2428
dc.identifier.issue12
dc.identifier.scopus2-s2.0-85175960830
dc.identifier.scopusqualityQ2
dc.identifier.startpage3087
dc.identifier.urihttps://doi.org/10.1007/s13738-023-02900-z
dc.identifier.urihttps://hdl.handle.net/11486/6755
dc.identifier.volume20
dc.identifier.wosWOS:001098736700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of the Iranian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectThiophene
dc.subjectSchiff base
dc.subjectDFT
dc.subjectFukui function
dc.subjectNBO
dc.subjectMolecular electrostatic potential
dc.subjectHirshfeld surface
dc.titleExploring crystal structure, Hirshfeld surface and quantum mechanical attributes of symmetric thiophene Schiff base
dc.typeArticle

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