Characterization, crystal structure, and quantum chemical parameters of diaqua bis-(2-hydroxyiminopropanoato) iron (II): A comparative study

A new di-aqua bis-(2-hydroxyiminopropanoato) iron (II) or iron pyruvic acid oxime complex [Fe(PAO)2(H2O)2] was revealed by single crystal X-ray diffraction. Density Functional Theory (DFT), with B3LYP, was utilized for the computational studies. The crystal morphology, spectroscopic analysis by FT-IR, and vis. UV was carried out. Hirshfeld surface investigation was accomplished to inspect the intermolecular forces and the packing of crystals. Moreover, computational calculations of [Fe(PAO)2(H2O)2] were acquired by the Gaussian 16W program, and by quantum mechanical procedures with Density Functional Theory (DFT) and the 6-311++G (2d, 2p) basis set. The experimental FT-IR spectrum is highly associated with the calculated vibrational spectra. The energies of the frontier orbitals, HOMO and LUMO, were utilized to estimate the electronegativity, hardness, and softness to attain an estimation of chemical behavior for the [Fe(PAO)2(H2O)2] complex.