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

S. Boumendil (1, 2) , J.P. Cornard (1) , M. Sekkal-Rahal (2) , A. Moncomble (1)

1 LASIRE - Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516
2 L2MSM - Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie Moléculaire [UDL, Sidi Bel Abbès]

The correct representation of the solvent is a crucial issue for the computation of molecular properties in solution, especially UV–vis spectra. This Letter shows that for mainly ionic complexes involving intra-ligand electronic transitions, the use of a hybrid model (microsolvation and PCM) leads to a good reproduction of the experimental electronic spectra. The use of smaller molecules (water instead of methanol) in the first coordination sphere did not change the optical absorption computation, saving by this way computation time. A tentative explanation based on the nature of the solvent–metal cation bonds is then presented.

Domaines: Chimie théorique et/ou physique

S. Boumendil, J.P. Cornard, M. Sekkal-Rahal, A. Moncomble. Solvent effects to compute UV-vis spectra for ionic metal complexes. Chemical Physics Letters, 2015, 636, pp.39 - 45. ⟨10.1016/j.cplett.2015.07.019⟩. ⟨hal-01195978⟩