The theoretical results are then also in agreement with the absorption characteristics of the iodide -with the iodide states acting to dominate the valence band, and a lowered set of Bi p states in the conduction band, the fundamental transition is expected to be from iodide states to organic, but with a LMCT transition close in energy (and with potential MC character due to the contribution of Bi s near the VBM). The lowered band gap of 2.49 eV in compound 3 is also in good agreement with the onset at ~500 nm of the concentration-dependent absorption in Figure ). Overall, the periodic DFT calculations demonstrate a correspondence with the solution-phase absorption and thus that similar photophysical behavior may be possible in the solid state. ligand in affecting the ground state properties which is also in agreement in theoretical studies.