A compilation of triplet energies for various commonly used photoredox catalysts and photosensitizers. This is also available as a PDF and a Spreadsheet.
These energies were calculated using the B3LYP-D3 density functional and cc-PVTZ(-f) basis set (with LACV3P** used for metals) and solvation corrections applied using the polarizable continuum model (benzene). Energies are reported in kcal/mol.
| Species | ET (calculated) | ET (measured) |
|---|---|---|
| [Ir(ppy)2(dtbpy)]PF6 | 49.0 | 49.21 |
| Ir(ppy)3 | 57.6 | 58.11 |
| Ir(CF2ppy)3 | 56.6 | – |
| [Ir(dFppy)2(dtbpy)]PF6 | 63.8 | – |
| Ir(dFppy)3 | 63.0 | 63.51 |
| [Ir(dF(Me)ppy)2(dtbpy)]PF6 | 64.7 | – |
| [Ir(dF(CF3)ppy)2(dtbpy)]PF6 | 60.4 | 61.72 |
| [Ir(dF(CF3)ppy)2(5,5’-dCF3bpy)]PF6 | 58.9 | – |
| [Ir(dF(CF3)ppy)2(4,4’-dCF3bpy)]PF6 | 59.2 | – |
| [Ir(dF(Me)ppy)2(4,4’-dCF3bpy)]PF6 | 55.6 | – |
| benzophenone | 69.2 | 69.13 |
| thioxanthone | 63.1 | 63.33 |
| 3,3’-F-TX | 67.2 | 69.14 |
| 3,3’-MeO-TX | 68.0 | 71.24 |
| 2,2’-MeO-TX | 52.8 | 55.24 |
| [Ru(bpy)3]Cl2 | 54.2 | 49.03 |
| [Ru(bpzy)3]Cl2 | 45.2 | – |
| [Ru(4,4’-dCF3bpy)3]Cl3 | 53.8 | – |
1 Glorius et. al, Chem. Soc. Rev. 2018, 47, 7190–7202
2 Wenger et. al, J. Am. Chem. Soc. 2022, 144, 963–976
3 Glorius et. al, Chem 2020, 6, 1888–1903
4 Booker-Milburn et. al, J. Am. Chem. Soc. 2020, 142, 14947−14956