Figure 5.

(a) Structure of [Ru^II(^SSbpy)(bpy)₂]²⁺ (bpy = 2,2′-bipyridine; ^SSbpy = [1,2]dithiino[4,3-b:5,6-b′]dipyridine). (b) Effect of removing normal modes on the T_1,min energy, S–S bond length, and RMSD of all nuclear coordinates. LVC (B3LYP) results are shown as solid (dashed) lines. (c) Time evolution of the electronic-state populations for two different excitation energies. Different colors correspond to different charge-transfer contributions:⁴² M = ruthenium, S = ^SSbpy, L = bpy. Excitations within each fragment are denoted as MC, SC, and LC. Charge transfer between fragments is denoted by XYCT, whereby an electron is excited from X to Y. Adapted from ref (43). Copyright 2021 American Chemical Society.