Theoretical and experimental studies of Cu(II) and Zn(II) coordination compounds with N,O donor bidentate Schiff base ligand containing amino phenol moiety

•Two mononuclear coordination compounds were synthesized & characterized.•Thermal degradation pattern of complexes were studied up to 1172 K.•Non-isothermal kinetic parameters were calculated & proposed degradation mechanism.•The CV studies were performed to examine their electrochemical behavior.•DFT calculations were carried out to support the experimental findings.

We report here two mononuclear Cu(II) and Zn(II) coordination compounds of general formula [CuII(L)2].2H2O (1) and [ZnII(L)2].3H2O (2) derived from bidentate 2-chloro-6-{[(4-hydroxy-3-methoxyphenyl)methylidene]amino}-4 nitrophenol ligand (HL). These compounds were synthesized and characterized by elemental analysis, FT-IR, uv–vis, 1H NMR, molar conductance, thermal, PXRD, SEM-EDX and electrochemical studies. The PXRD and SEM analysis shows the amorphous/nanocrystalline nature of 1 and crystalline nature of 2. The diffraction peak broadening was explained in terms of domain size and the crystallite lattice strain. Thermogravimetric analysis in the range of 300–1172 K has been performed to determine the thermal stability of synthesized compounds. The non-isothermal kinetic parameters of degradation process were calculated using Coats-Redfern (C-R), Piloyan–Novikova (P–N) and Horowitz–Metzger (H–M) methods assuming first order degradation and proposed a random nucleation mechanism of thermal decomposition for both compounds. The cyclic voltammetric studies reveal the irreversibility of the oxidation/reduction process of synthesized compounds. To support the experimental findings theoretical calculations by means of DFT and TD-DFT at B3LYP level were incorporated. In addition; frequency calculations, HOMO–LUMO, energy gap (ΔE), molecular electrostatic potential (MEP), spin density and crystal packing were also computed at the same level of theory.

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