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- W4382364555 endingPage "112309" @default.
- W4382364555 startingPage "112309" @default.
- W4382364555 abstract "A series of amine (1–6) and imine (5′, 6′) based copper(II) complexes with tridentate (NNO) ligand donors were synthesized and characterized using modern analytical techniques. All the complexes were subjected to 2-aminophenol (OAP) oxidation to form 2-aminophenoxazin-3-one, as a functional analogue of an enzyme, phenoxazinone synthase. In addition, a critical comparison of the reactivity using the amine-based complexes with their respective imine counterparts was achieved in both experimental as well as theoretical studies. For instance, the kinetic measurement revealed that the imine-based copper(II) complexes (kcat, 2.4 × 105–6.2 × 106 h−1) are better than amine-based (kcat, 6.3 × 104–3.9 × 105 h−1) complexes. The complex-substrate adducts [Cu(L3)(OAP)] (7) and [Cu(L3′)(OAP)] (7′) were characterized for both systems by mass spectrometry. Further, the DFT study was performed with amine- (3) and imine- (3′) based copper(II) complexes, to compare their efficacy in the oxidation of OAP. The mechanistic investigations reveal that the key elementary step to determine the reactivity of 3 and 3′ is the proton-coupled electron transfer (PCET) step occurring from the intermediates 7/7′. Further, the computed HOMO-LUMO energy gap of 7′ was smaller than 7 by 0.8 eV, which indicates the facile PCET compared to that of 7. Moreover, the coupling of the OAP moiety using imine-complexes (ΔGR.E = −5.8 kcal/mol) was found to be thermodynamically more favorable than amine complexes (ΔGR.E = +3.3 kcal/mol). Overall, the theoretical findings are in good agreement with the experimental results." @default.
- W4382364555 created "2023-06-29" @default.
- W4382364555 creator A5018108129 @default.
- W4382364555 creator A5020812754 @default.
- W4382364555 creator A5049540924 @default.
- W4382364555 creator A5058649542 @default.
- W4382364555 creator A5063425344 @default.
- W4382364555 creator A5091727141 @default.
- W4382364555 date "2023-10-01" @default.
- W4382364555 modified "2023-09-27" @default.
- W4382364555 title "Deciphering the effect of amine versus imine ligands of copper(II) complexes in 2-aminophenol oxidation" @default.
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