Electronic Properties and Crystal Packing Interactions in Bismuth(III) Iodide Thioamide Complexes: A Combined DFT and Hirshfeld Surface Study
A series of experimentally characterized complexes were selected from the literature to determine the electronic properties, energy levels, and to investigate the formation of the crystal lattice of bismuth(III) halide complexes. In this study, emphasis was placed on the parameters of EHOMO (Highest Occupied Molecular...