DFT calculations, B3LYP level, Turbomole v7.0
Complex 1 light-yellow X-ray-quality crystals · Single Crystal
HOMO-LUMO energies of asymmetric units of complexes 1-4, TNP and DNP.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CP1 DFT HOMO energy | -5.37696947 eV | — | — | SI Table Exact Reported | S66 · Table S8 · Table S8 |
| CP1 DFT LUMO energy | -2.9197815 eV | — | — | SI Table Exact Reported | S66 · Table S8 · Table S8 |
| CP2 DFT HOMO-LUMO gapMarked as a best value within this paper | 2.178 eV | — | — | SI Table Exact Reported | S66 · Table S8 · Table S8 |
| CP4 DFT HOMO-LUMO gap | 2.18 eV | — | — | SI Table Exact Reported | S66 · Table S8 · Table S8 |