Supramolecular architectures, Hirshfeld surfaces analysis, spectroscopic, computational and photovoltaic properties of nickel(II) binary and ternary complexes of N-phenethyl-iminodiacetate (2-) chelate

The bluish-green color nickel(II) binary and/or ternary compounds have been isolated from the solution of stoichiometric reaction between Ni(II) hydroxy-carbonate and N-phenethyl-iminodiacetic acid (H₂pheida) chelating ligand in aqueous media with compound (2); [Ni(pheida)(Him)₃]·4H₂O and without imidazole compound (1); [Ni(pheida)(H₂O)₃]. The crystal pattern of binary compound [Ni(pheida)(H₂O)₃] (1) differs from the related tetra-hydrated ternary complex of [Ni(pheida)(Him)₃]·4H₂O (2) can be attributed to the presence of stronger N-(Him) spacer of imidazole ligand. The compounds reported herein, have been characterized by means of elemental analysis, FTIR, UV–vis, TGA and X-ray crystallography. Moreover, the distinctive inter-molecular forces particularly H-bonding interactions, 2D fingerprint plots and supramolecular architecture have been studied using Hirshfeld surface analysis. The nickel(II) binary and ternary complexes (1) and (2) show distorted octahedral geometry around the Ni(II) ion of the type 1 + 2 + 2 + 1 imposed by 3d⁸ electronic configuration with degenerate fully and half occupied t_2g⁶ and e_g² orbitals respectively. The higher John-Teller distortion has been observed for complex (2) than that of complex (1). The IDA arm of chelate adopted fac-NO₂ conformation in both complexes (1) and (2). Moreover, the photovoltaic properties as semiconducting nature for ligand and their corresponding Ni(II) complexes were estimated using Tauc’s equation, αhν = A(hν-E_g)^r, where r = ½ for indirect and 2 for direct electronic transitions through UV–vis absorption data. The indirect and direct electronic transition bandgap (E_g) calculated for complex (1) is 2.0 and 3.07 eV respectively. Similarly, 2.55 and 4.39 eV respectively measured for complex (2).