Solvent effects on the metal-to-ligand charge transfer transition of the complex [Ru(NH3)5(Pyrazine)]2+

- Hybrid B3LYP/EFP/MD investigation of the MLCT transition in aqueous solution.
- Gas phase optimized structure represents the average structure in solution.
- Solvent polarization and Coulomb interactions stabilizes the complex in solution.
- The MLCT transition is largely affected by solvation with a red-shift of 0.55 ± 0.15 eV.
- Charge separation at the excited state is the origin of solvatochromic shift.