Structural, spectroscopic (FT-IR, NMR, UV-visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method

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dc.authorid0000-0002-1712-0063en_US
dc.contributor.authorKüçük, İlhan
dc.contributor.authorKaya, Yunus
dc.contributor.authorKaya, A. Asli
dc.date.accessioned2021-03-20T20:13:47Z
dc.date.available2021-03-20T20:13:47Z
dc.date.issued2017
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstract(4-Nitro-phenyl)-oxo-acetaldehyde oxime (ninapH) is a type of oxime, which has a oxime and alpha-carbonyl groups. This molecule has been synthesized from literature procedure. The structural properties and conformational behaviors were examined using the density functional theory (DFT) with the B3LYP method combined with the 6-311++G(d,p) basis set. As a result of the conformational studies, the most stable conformer was determined, and then this molecule was optimized with the same basis set. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR, NMR and UV-vis spectrometry. The calculated HOMO and LUMO energies show that charge transfer within the molecule. The first order hyperpolarizability and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the ninapH have been calculated at different temperatures, 100-1000 K. In addition, the molecular docking studies have been, performed with DNA and protein structures (downloaded from Protein Data Bank). (C) 2017 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipUludag UniversityUludag University; [OUAP(F)-2013/14]; [KUAP(F)-2013/25]en_US
dc.description.sponsorshipThis work is a part of a research project OUAP(F)-2013/14 and KUAP(F)-2013/25. We thank Uludag University for the financial support given to the projects.en_US
dc.identifier.doi10.1016/j.molstruc.2017.03.032en_US
dc.identifier.endpage318en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage308en_US
dc.identifier.urihttp://doi.org/10.1016/j.molstruc.2017.03.032
dc.identifier.urihttps://hdl.handle.net/20.500.12885/939
dc.identifier.volume1139en_US
dc.identifier.wosWOS:000400718500035en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorKüçük, İlhan
dc.language.isoenen_US
dc.publisherElsevieren_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.subjectCarbonyloximeen_US
dc.subjectDFTen_US
dc.subjectSpectroscopyen_US
dc.subjectBand gapen_US
dc.subjectNonlinear opticsen_US
dc.subjectMolecular dockingen_US
dc.titleStructural, spectroscopic (FT-IR, NMR, UV-visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT methoden_US
dc.typeArticleen_US

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