Computational analysis of dimeric Bi(III) halide complexes bearing thioamide ligands: Geometry, reactivity and electronic properties

A series of complexes were selected from the literature to investigate the electronic properties of dimeric bismuth(III) halide complexes. The theoretical studies of these complexes were performed using the DFT method with the LANL2DZ basis set, which is suitable for metal ions. The structural differences arising from the substitution of Cl, Br, and I atoms in the complexes were elucidated. In light of the data obtained from the energy values of the frontier molecular orbitals, it was noteworthy that Complex 1 exhibited the highest nucleophilic character, whereas Complex 2 showed the highest electrophilic character. In addition, the ionization potential (IP), electron affinity (EA), chemical potential (μ), chemical hardness (η), electronegativity (χ), and electrophilicity index (ω) values were also calculated.