Table 2.
HOMO-to-LUMO character (in %) of S0-S1 absorption along with S1-S0 and T1-S0 emission transitions for ligand species 1a and [1a,2H+] and of cycloplatinated complexes 2a and [2a,H+]. BHLYP/SV(P) calculations with continuum solvent model for DCM.
| S0-S1 | S1-S0 | T1-S0 | |
|---|---|---|---|
| P-1a | 33.0 | 93.7 | 72.3 |
| P-[1a,2H+] a | 91.7 | 96.5 | 76.0 |
| 96.4 | 75.9 | ||
| P-2a | 53.8 | 92.3 | 68.9 |
| P-[2a,H+] | 75.5 | 90.1 | 61.6 |
a
Results for two conformers are listed in the case of S1 and T1 excited states of P-[1a,2H+], compare Table 1 (conformer #1 and #2).