Single Crystal Study, Spectroscopic Properties, Quantum DFT Calculations, Electrochemical and Thermal Behaviors of 1,3-Diketonato Ligand Derived from (+) (1R,4S)-3-Naphthoylcamphor

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Abstract The title molecule, 1,3-diketonato ligand derived from camphor (+) (1R,4S)-3-naphthoylcamphor has been synthesized and characterized by elemental analysis, FTIR, UV–Vis, NMR spectroscopy, XRD and molar conductivity. The electrochemical behavior of the β-diketone ligand has been investigated by cyclic voltammetry at glassy carbon and platinum electrodes in different organic solvents of varying polarity, N,N-dimethylformamide, dimethyl sulfoxide and acetontrile, at 100 mV/s scan rate. The conductivity data show that this camphor derivative is a non-electrolyte. The molecular structure was optimized using DFT and compared with the XRD finding, revealing a similarity of the three proposed forms in solution with the affined conformation. Additionally, the frontier molecular orbitals were computed and through the electronic transitions, the chemical reactivity and stability were discussed, and the theoretical reduction/oxidation potentials were found to be conforming to electrochemical finding. Finally, the thermogravimetry (TGA) and differential thermal (DTA) technique reveals a good thermal stability up to 280°C.

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