FT-IR, micro-Raman and UV-vis spectroscopic and quantum chemical calculation studies on the 6-chloro-4-hydroxy-3-phenyl pyridazine compound

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dc.contributor.authorSarikaya, Ebru Karakas
dc.contributor.authorBahceli, Semiha
dc.contributor.authorVarkal, Dondu
dc.contributor.authorDereli, Omer
dc.date.accessioned2024-02-23T14:13:17Z
dc.date.available2024-02-23T14:13:17Z
dc.date.issued2017
dc.departmentNEÜen_US
dc.description.abstractIn this work, the study of the6-chloro-4-hydroxy-3-phenyl pyridazine compound, (C-10 H-7 N-2 O Cl with synonym 4-pyridazinol, 6-chloro-3-phenyl-), was verified experimentally by using the Fourier Transformed Infrared (FT-IR), micro-Raman and UV/vis (in N,N-dimethylformamide solvent) spectroscopies. Furthermore, the optimized molecular geometry, conformatinal analysis, vibrational frequencies, the simulated UV/vis spectra (in gas and in N,N-dimethylformamide solvent), H-1 and C-13 NMR chemical shift (in gas, in chloroform and N,N-dimethylformamide in solvents) values, HOMO-LUMO analysis, the molecular electrostatic potehtial (MEP) surface and thermodynamic parameters ofthe6-chloro-4-hydroxy3-phenyl pyridazine compound were calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The comparison of the calculated and vibrational frequencies with the experimental values provides important information about the title compound. (C) 2017 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2017.03.088
dc.identifier.endpage52en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85016135693en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage44en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.03.088
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12368
dc.identifier.volume1141en_US
dc.identifier.wosWOS:000401593400007en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal Of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectFt-Ir Spectroscopyen_US
dc.subjectMicro-Raman Spectroscopyen_US
dc.subjectUv/Vis Spectroscopyen_US
dc.subjectDft Calculation Methoden_US
dc.subjectH-1 And C-13 Nmr Chemical Shiften_US
dc.subject6-Chloro-4-Hydroxy-3-Phenly Pyridazineen_US
dc.titleFT-IR, micro-Raman and UV-vis spectroscopic and quantum chemical calculation studies on the 6-chloro-4-hydroxy-3-phenyl pyridazine compounden_US
dc.typeArticleen_US

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