Solvent effects to compute UV-vis spectra for ionic metal complexes

- The solvent effect on the computation of UV-vis transitions is efficiently reproduced by a hybrid solvation model.
- A justification of this model is given by an AIM analysis of the complex.
- The AlO bonds in caffeic acid-Al(III) complexes are shown to be strongly ionic.
- The replacement of methanol explicit molecules by water molecules is then possible to model these complexes.