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Synthesis, characterization, quantum chemical calculations and antioxidant activity of new bis-isatin carbohydrazone and thiocarbohydrazone derivatives

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dc.contributor.authorMuğlu, Halit
dc.contributor.authorÇavuş, M. Serdar
dc.contributor.authorBakır, Temelkan
dc.contributor.authorYakan, Hasan
dc.date.accessioned2026-01-04T13:32:14Z
dc.date.issued2019-11-01
dc.description.abstractAbstract 1,5-Bis(5-chloro-2-oxoindolin-3-ylidene)thiocarbohydrazone (3), 1,5-Bis(5-metoxy-2-oxoindolin-3-ylidene)thiocarbohydrazone (4), 1,5-Bis(5-metoxy-2-oxoindolin-3-ylidene)carbohydrazone (5) were obtained from isatins and thio/carbohydrazides under reflux in absolute ethanol. The structures of these synthesized compounds were determined using FT-IR, 1H NMR, 13C NMR spectroscopy, and elemental analysis. Quantum chemical calculations were also performed at B3LYP/6-311++G(2d,2p) level in order to obtain information about the molecular geometries and electronic data, such as HOMO-LUMO energy eigenvalues and density of states (DOSs). In addition, structural and antioxidant properties of the compounds were studied theoretically. QTAIM analysis was performed to investigate the relationship between intramolecular interactions, electronic data and antioxidant activity. The in vitro antioxidant activity of all the compounds was determined by 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging method. Antioxidant activity was followed by Ascorbic acid > 3 > 4 > 5.
dc.description.urihttps://doi.org/10.1016/j.molstruc.2019.07.002
dc.description.urihttps://dx.doi.org/10.1016/j.molstruc.2019.07.002
dc.description.urihttps://hdl.handle.net/20.500.12712/10486
dc.identifier.doi10.1016/j.molstruc.2019.07.002
dc.identifier.endpage827
dc.identifier.issn0022-2860
dc.identifier.openairedoi_dedup___::28d5cd86c4900bb5c5f2c803f07de12a
dc.identifier.orcid0000-0001-8306-2378
dc.identifier.orcid0000-0002-3721-0883
dc.identifier.scopus2-s2.0-85068564388
dc.identifier.startpage819
dc.identifier.urihttps://hdl.handle.net/20.500.12597/37559
dc.identifier.volume1196
dc.identifier.wos000487930600082
dc.language.isoeng
dc.publisherElsevier BV
dc.relation.ispartofJournal of Molecular Structure
dc.rightsCLOSED
dc.subjectIsatin
dc.subjectAntioxidant activity
dc.subjectQTAIM
dc.subjectCarbohydrazide
dc.subjectDFT
dc.subjectSpectroscopic techniques
dc.titleSynthesis, characterization, quantum chemical calculations and antioxidant activity of new bis-isatin carbohydrazone and thiocarbohydrazone derivatives
dc.typeArticle
dspace.entity.typePublication
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