Nonradiative relaxation from 3MLCT excited states of Re(I), Ru(II) and Os(II) complexes: Franck–Condon factors from quantum chemical calculations

The Franck–Condon factors for nonradiative transitions from 3MLCT excited states in 16 complexes of Re(I), Ru(II) and Os(II) with α-diimine ligands were estimated using ligand’s geometry, vibrational frequencies and normal modes obtained by ab initio quantum chemical calculations. The linear correlation was obtained between logarithms of experimental constants of nonradiative transitions and theoretical Franck–Condon factors.