Experimental and theoretical comparison of the vibrational and NMR spectra of novel 6-6'-(1E-1'E)-(Propane-1,3Diylbis (Azanylyidene)) Bis (Phenylmethylylidene)) Bis (3-Octyloxy) Phenol), NBO and molecular docking studies

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dc.authoridMeral, Seher/0000-0002-6309-8936
dc.contributor.authorGumus, Sedat
dc.contributor.authorGuner, Huriye
dc.contributor.authorMeral, Seher
dc.contributor.authorAgar, Aysen Alaman
dc.date.accessioned2025-03-23T19:39:19Z
dc.date.available2025-03-23T19:39:19Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractThe characterization study of the synthesized novel compound 6-6'-(1E-1'E)-(Propane-1,3Diylbis(Azanylyidene))Bis(Phenylmethylylidene))Bis(3-Octyloxy)Phenol) (C45H58N2O4) was done by FT-IR, Raman and NMR spectra. Vibrational analysis was realized with normal coordinate treatment, and vibrational modes were assigned in the mid-IR region. The 13C and 1H -NMR spectra of the title compound were measured in DMSO and chloroform, and the corresponding chemical shifts were calculated in the different basis sets (6-31++G(d,p), 6311G(2d,p), 6-311++G(2d,p), TZVPP) of DFT-B3LYP with continuum models. The vibrational and NMR spectroscopies show that the existence of the intramolecular resonance-assisted hydrogen bonds(O-H...N) results in the redshift of OH vibrational modes and its high proton chemical shifts (ca. 16 ppm), as confirmed by X-ray crystal structure and NRT studies.13C NMR chemical shifts of the Schiff base bond are determined as ca. 174 ppm. The calculations indicate that both the intramolecular hydrogen bond strength and the OH-proton chemical shift increase with increasing solvent polarity. The molecular docking studies reveal that the title ligand has the potency of inhibition against the VIM-2 and NDM-1 active sites of metallo-/q-lactamase receptor.
dc.identifier.doi10.1016/j.molstruc.2023.136949
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85178658445
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.136949
dc.identifier.urihttps://hdl.handle.net/11486/6320
dc.identifier.volume1299
dc.identifier.wosWOS:001128489500001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjectNMR
dc.subjectNBO
dc.subjectMolecular docking
dc.titleExperimental and theoretical comparison of the vibrational and NMR spectra of novel 6-6'-(1E-1'E)-(Propane-1,3Diylbis (Azanylyidene)) Bis (Phenylmethylylidene)) Bis (3-Octyloxy) Phenol), NBO and molecular docking studies
dc.typeArticle

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