Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods

Mostafa Abedi, Gianluca Levi, Diana B. Zederkof +3

In this work, we investigate the excited-state solute and solvation structure of $[\mathrm{Ru}(\mathrm{bpy}{)}_3{]}^{2+}$, $[\mathrm{Fe}(\mathrm{bpy}{)}_3{]}^{2+}$, $[\mathrm{Fe}(\mathrm{bmip}{)}_2{]}^{2+}$ and $\mathrm…