Synthesis, spectroscopic characterization, DFT studies and antioxidant activity of new 5-substituted isatin/thiosemicarbazones

•New 5-substituted isatin/thiosemicarbazones have been synthesized.•Structures of all compounds have been elucidated with spectroscopic techniques.•Antioxidant activities of all compounds were determined.•DFT studies were performed about reactivity parameters, intramolecular interactions and electro...

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Bibliographic Details
Published inJournal of molecular structure Vol. 1322; p. 140406
Main Author Muğlu, Halit
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.02.2025
Subjects
DFT calculation
DPPH
Isatin
Spectroscopic methods
Thiosemicarbazones
Spectroscopic methods
DFT calculation
DPPH
Thiosemicarbazones
Isatin
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ISSN0022-2860
DOI10.1016/j.molstruc.2024.140406

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Summary:•New 5-substituted isatin/thiosemicarbazones have been synthesized.•Structures of all compounds have been elucidated with spectroscopic techniques.•Antioxidant activities of all compounds were determined.•DFT studies were performed about reactivity parameters, intramolecular interactions and electron density distributions. A new series of thiosemicarbazone derivatives (1–8) were prepared and elucidated by FT-IR, 1H NMR, and 13C NMR spectroscopic methods and elemental analysis. In this study, in which the antiradical activities of 1,1-diphenyl-2-picrylhydrazil (DPPH) were investigated, ascorbic acid was used as a reference antioxidant. Also, density functional theory (DFT) calculations were employed to investigate the structural and electronic properties of compounds, and the obtained data were utilized to elucidate antioxidant activity. In summary, the half maximal inhibitory concentration (IC50) values were calculated and had lower antioxidant activity than the standard ascorbic acid. [Display omitted]
ISSN:0022-2860
DOI:10.1016/j.molstruc.2024.140406