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<p>Previously synthesized [M<sup>II</sup>(sac)<sub>2</sub>(aeppz)<sub>2</sub>] [M= Co (<b>1</b>), Ni (<b>2</b>), Cu (<b>3</b>), Zn (<b>4</b>), Cd (<b>5</b>); sac=saccharinate anion; aeppz=N-(2-aminoethyl)piperazine] type complexes which were structurally characterized have been further investigated electrochemically by cyclic voltammetry technique. Antioxidant activities of the complexes were evaluated using 1,1- Diphenyl-2-picrylhydrazyl (DPPH) and 2,2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radicals scavenging, Fe<sup>2+</sup> chelating and superoxide dismutase activity methods and the results were compared with the uncoordinated aeppz ligand and the aeppz-free metal-saccharinate complexes. The molecules were also optimized using ORCA package program, molecular orbital diagrams were drawn, and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) energy gap and electronic transitions of molecules were analyzed by Density Functional Theory (DFT)-Time Dependent DFT (TDDFT) calculations. Additionally, the reactivities of the molecules were evaluated for their Global Reactivity Descriptors according to Koopmans Theorem.</p>

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Metal saccharinate complexes with N-(2-aminoethyl)piperazine [M(sac)2(aeppz)2]: electrochemistry, antioxidant activity and DFT/TDDFT analysis

  • 期刊论文

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  • 发表日期：

    2026年5月6日

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  • Mutlu Sönmez Çelebi,
  • Melek Çol Ayvaz,
  • Elvan Üstün,
  • Songül Kirlak Kara,
  • Serkan Güney

摘要

Previously synthesized [MII(sac)2(aeppz)2] [M= Co (1), Ni (2), Cu (3), Zn (4), Cd (5); sac=saccharinate anion; aeppz=N-(2-aminoethyl)piperazine] type complexes which were structurally characterized have been further investigated electrochemically by cyclic voltammetry technique. Antioxidant activities of the complexes were evaluated using 1,1- Diphenyl-2-picrylhydrazyl (DPPH) and 2,2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radicals scavenging, Fe2+ chelating and superoxide dismutase activity methods and the results were compared with the uncoordinated aeppz ligand and the aeppz-free metal-saccharinate complexes. The molecules were also optimized using ORCA package program, molecular orbital diagrams were drawn, and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) energy gap and electronic transitions of molecules were analyzed by Density Functional Theory (DFT)-Time Dependent DFT (TDDFT) calculations. Additionally, the reactivities of the molecules were evaluated for their Global Reactivity Descriptors according to Koopmans Theorem.