SYNTHESIS, SPECTROSCOPY, X-RAY CRYSTALLOGRAPHY, AND DFT CALCULATIONS OF (E)-4-{[(2-HYDROXYPHENYL) IMINO]METHYL}PHENYL BENZENESULFONATE

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dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.contributor.authorOzdemi, N.
dc.contributor.authorDayan, O.
dc.date.accessioned2025-01-27T20:27:14Z
dc.date.available2025-01-27T20:27:14Z
dc.date.issued2020
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe title molecule is prepared by the Schiff base reaction. The structural properties of the compound are described using FTIR, H-1 and C-13 NMR, and absorption spectroscopies and single-crystal X-ray diffraction. Some quantum chemical calculations of the compound (molecular structure, vibrational wavenumbers and gauge including atomic orbital, H-1 and C-13 NMR chemical shifts) are executed using the density functional theory method at the B3LYP/6-311++G(d,p) level of theory. Additionally, electronic spectra of the compound are computed using the time-dependent density functional theory (TDDFT) method under the above conditions. A comparison of the experimental and theoretical findings reveals that a good correlation between them is acquired.
dc.description.sponsorshipOndokuz Mayis University [PYO.FEN.1906.19.001]
dc.description.sponsorshipThis study was supported by Ondokuz Mayis University (Project No. PYO.FEN.1906.19.001).
dc.identifier.doi10.1134/S0022476620100091
dc.identifier.endpage1584
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue10
dc.identifier.scopus2-s2.0-85106772218
dc.identifier.scopusqualityQ3
dc.identifier.startpage1575
dc.identifier.urihttps://doi.org/10.1134/S0022476620100091
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22627
dc.identifier.volume61
dc.identifier.wosWOS:000598775100009
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofJournal of Structural Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectbenzenesulfonate
dc.subjectX-ray structure
dc.subjectspectroscopy
dc.subjectDFT calculation
dc.titleSYNTHESIS, SPECTROSCOPY, X-RAY CRYSTALLOGRAPHY, AND DFT CALCULATIONS OF (E)-4-{[(2-HYDROXYPHENYL) IMINO]METHYL}PHENYL BENZENESULFONATE
dc.typeArticle

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