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dc.contributor.authorBozkurt İ.
dc.contributor.authorEvecen M.
dc.contributor.authorTanak H.
dc.contributor.authorAğar E.
dc.date.accessioned2019-09-01T12:50:03Z
dc.date.available2019-09-01T12:50:03Z
dc.date.issued2019
dc.identifier.issn0022-2860
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2019.07.034
dc.identifier.urihttps://hdl.handle.net/20.500.12450/483
dc.description.abstractA new Schiff-base 4-bromo-5-fluoro-2-((3-nitrophenylimino)methyl)phenol compound was synthesized and characterized using FT-IR, UV-Vis, NMR and single-crystal X-ray diffraction method. In addition to molecular geometry, vibrational frequencies and electronic properties of this Schiff-base compound were investigated using DFT(B3LYP) method with the 6–311++G(d,p) basis set in ground state. The UV-Vis spectra of the molecule were computed using the Time-Dependent DFT method in gas phase and ethanol phase. 1H and 13C NMR chemical shifts have been calculated with GIAO approxymation and the calculated results show good agreement with experimental chemical shifts. The natural bond orbital analysis have been performed at B3LYP6-311++G(d,p) method to elucidate the intramolecular interactions. The frontier molecular orbitals and molecular electrostatic potential were performed same level of theory. The polarizability and hyperpolarizability properties were also calculated and interpreted theoretically. © 2019en_US
dc.description.sponsorshipThis study was supported financially by the Research Fun of Amasya University (Project No: FMB-BAP 18-0339 ). Appendix Aen_US
dc.language.isoengen_US
dc.publisherElsevier B.V.en_US
dc.relation.isversionof10.1016/j.molstruc.2019.07.034en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCrystalen_US
dc.subjectDFTen_US
dc.subjectNLOen_US
dc.subjectSchiff baseen_US
dc.subjectVibrationalen_US
dc.titleStructural, spectroscopic and electronic properties of 4-bromo-5-fluoro-2-((3-nitrophenylimino)methyl)phenol Schiff-base molecule: Experimental and theoretical investigationsen_US
dc.typereviewen_US
dc.relation.journalJournal of Molecular Structureen_US
dc.identifier.volume1197en_US
dc.identifier.startpage9en_US
dc.identifier.endpage18en_US
dc.relation.publicationcategoryDiğeren_US
dc.contributor.department-tempBozkurt, İ., Department of Physics, Faculty of Arts and Sciences, Amasya University, Amasya, 05100, Turkey -- Evecen, M., Department of Physics, Faculty of Arts and Sciences, Amasya University, Amasya, 05100, Turkey -- Tanak, H., Department of Physics, Faculty of Arts and Sciences, Amasya University, Amasya, 05100, Turkey -- Ağar, E., Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, Turkeyen_US


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