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

dc.contributor.authorKüçük, İlhan
dc.contributor.authorKaya, Yunus
dc.contributor.buuauthorKaya, A. Aslı
dc.contributor.departmentUludağ Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü.tr_TR
dc.contributor.scopusid57193684469tr_TR
dc.date.accessioned2023-01-23T08:41:44Z
dc.date.available2023-01-23T08:41:44Z
dc.date.issued2017-03-07
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).en_US
dc.identifier.citationKüçük, İ. vd. (2017). ''Structural, spectroscopic (FT-IR, NMR, UV-visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method''. Journal of Molecular Structure, 1139, 308-318.en_US
dc.identifier.endpage318tr_TR
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-85015805188tr_TR
dc.identifier.startpage308tr_TR
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.03.032
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0022286017302934
dc.identifier.uri1872-8014
dc.identifier.urihttp://hdl.handle.net/11452/30598
dc.identifier.volume1139tr_TR
dc.identifier.wos000400718500035tr_TR
dc.indexed.scopusScopusen_US
dc.indexed.wosSCIEen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.bapOUAP(F)-2013/14tr_TR
dc.relation.bapKUAP(F)-2013/25tr_TR
dc.relation.collaborationYurt içitr_TR
dc.relation.journalJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergitr_TR
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectChemistryen_US
dc.subjectBand gapen_US
dc.subjectCarbonyloximeen_US
dc.subjectDFTen_US
dc.subjectMolecular dockingen_US
dc.subjectNonlinear opticsen_US
dc.subjectSpectroscopyen_US
dc.subjectVibrational-spectraen_US
dc.subjectMatrix-isolationen_US
dc.subjectAb-initioen_US
dc.subjectSerum-albuen_US
dc.subjectMinimine oximeen_US
dc.subjectGas-phaseen_US
dc.subjectPalladium(II)en_US
dc.subjectComplexesen_US
dc.subjectChemistryen_US
dc.subjectBindingen_US
dc.subjectCharge transferen_US
dc.subjectConformationsen_US
dc.subjectDensity functional theoryen_US
dc.subjectEnergy gapen_US
dc.subjectMolecular modelingen_US
dc.subjectMoleculesen_US
dc.subjectProteinsen_US
dc.subjectSpecific heaten_US
dc.subjectSpectroscopyen_US
dc.subjectSynthesis (chemical)en_US
dc.subjectCarbonyloximeen_US
dc.subjectConformational behavioren_US
dc.subjectConformational studyen_US
dc.subjectFirst-order hyperpolarizabilityen_US
dc.subjectHOMO and LUMO energiesen_US
dc.subjectMolecular dockingen_US
dc.subjectMolecular electrostatic potentialsen_US
dc.subjectProtein structuresen_US
dc.subject.scopusIsonitrosoacetophenone; Oximes; Acetaldoximeen_US
dc.subject.wosChemistry, physicalen_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.typeArticle
dc.wos.quartileQ3en_US

Files

License bundle

Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description: