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Synthesis of new bis(thiosemicarbazone) derivatives and DFT analysis of antioxidant characteristics in relation to HAT and SET reactions     
Yazarlar
Doç. Dr. Halit MUĞLU
Kastamonu Üniversitesi, Türkiye
Doç. Dr. Muhammet Serdar ÇAVUŞ
Kastamonu Üniversitesi, Türkiye
Doç. Dr. Temel Kan BAKIR
Kastamonu Üniversitesi, Türkiye
Hasan Yakan
Ondokuz Mayıs Üniversitesi, Türkiye
Özet
A series of new bis(thiosemicarbazones) have been synthesized from terephthalaldehyde and various thiosemicarbazides. IR, 1H NMR, 13C NMR spectroscopic methods, and elemental analysis were used to characterize the identification of the synthesized compounds. The in vitro antioxidant activity determinations were made using the 1,1-Diphenyl-2-Picryl Hydrazil (DPPH) method. The compounds exhibited very different inhibition activities with the change of groups attached to the bis(thiosemicarbazone) structure. The spectral and electronic properties of the compounds were investigated by DFT calculation. Intramolecular interactions were analyzed by QTAIM and IRI calculations. Intrinsic bond strength index values of the N–H bonds, Fukui indices and the local electron affinities of the compounds were calculated, and the relationships between the compounds and their antioxidant activity properties were investigated. The SET and HAT mechanisms in the reactions of the compounds with DPPH were affected by the concentration of the compounds, and the possible effects of the parameters supporting the dominant characteristics in these reactions were examined using theoretical data.
Anahtar Kelimeler
Thiosemicarbazone Schiff bases,Antioxidant activity,Spectroscopic studies,Quantum-chemical calculations
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı JOURNAL OF THE INDIAN CHEMICAL SOCIETY
Dergi ISSN 0019-4522
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili Türkçe
Basım Tarihi 12-2022
Cilt No 99
Doi Numarası 10.1016/j.jics.2022.100789
Makale Linki http://dx.doi.org/10.1016/j.jics.2022.100789