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. 2020 Apr 16;11(17):4360–4373. doi: 10.1039/c9sc06272f

Summary of the vibronic band shape analysis of the lowest energy 1MLCT UV-Visible absorption band and the 3MLCT excited state lifetimes extracted from transient absorption (TA) experiments. Ev and E0 correspond to the lowest 1MLCT energy at the GS and MLCT geometries, respectively. λcl and λq are GS-1MLCT reorganization energies for the classical and high-frequency quantum modes, respectively. τ is the 3MLCT lifetime retrieved from the global fitting of TA data.

Complex Solvent E v (eV) λ cl (eV) λ q (eV) E 0 (eV) Excitation energy τ (ps)
nm eV
1 H2O 2.64 0.33 0.19 2.12 500 2.48 0.18
MeOH 2.41 0.32 0.17 1.92 520 2.38 0.22
DMSO 1.95 0.20 0.13 1.62 670 1.85 16.5
MeCN 1.94 0.20 0.13 1.61 720 1.73 19.3
DMF 1.83 0.19 0.12 1.52 720 1.73 28.7
2 H2O 2.33 0.28 0.13 1.92 530 2.34 0.30
MeOH 2.10 0.24 0.12 1.73 610 2.03 0.61
DMSO 1.83 0.19 0.11 1.53 720 1.73 31.6
DMF 1.77 0.19 0.12 1.47 740 1.68 66.9
3 H2O 2.32 0.42 0.18 1.71 550 2.25 11.9
MeOH 2.04 0.33 0.16 1.55 625 1.98 16.9
Butanol 1.88 0.25 0.16 1.48 690 1.80 20.0
Hexanol 1.76 0.24 0.16 1.36 670 1.85 19.9
DCM 1.79 0.23 0.16 1.40 730 1.70 20.7
Propylene carbonate 1.74 0.23 0.16 1.36 750 1.65 21.4
Pyridine 1.76 0.24 0.16 1.36 750 1.65 22.6
Benzonitrile 1.75 0.24 0.16 1.35 760 1.63 18.5
DMSO 1.73 0.22 0.15 1.36 775 1.60 19.4
MeCN 1.73 0.24 0.15 1.34 775 1.60 13.5
Acetone 1.70 0.25 0.16 1.29 775 1.60 16.6
DMF 1.64 0.19 0.16 1.29 820 1.51 12.7