Frontier molecular orbital compositions (%) in the ground state for complex 1.
| Orbital | Contribution (%) | Contributions | |||
|---|---|---|---|---|---|
| Pt | ppy | S(Me)2 | p-MeC6H4 | ||
| H−6 | 22 | 20 | 50 | 8 | n(S) + d(Pt) + π(ppy) |
| H−5 | 25 | 70 | — | 5 | π(ppy) + d(Pt) |
| H−4 | 6 | 2 | 1 | 91 | π(p-MeC6H4) |
| H−3 | 59 | 35 | — | 6 | d(Pt) + π(ppy) |
| H−2 | 85 | 6 | — | 9 | d(Pt) |
| H−1 | 36 | 62 | 2 | — | π(ppy) + d(Pt) |
| HOMO | 21 | 2 | 2 | 75 | π(p-MeC6H4) + d(Pt) |
| LUMO | 7 | 91 | 1 | 1 | π*(ppy) |
| L+1 | 1 | 98 | 1 | — | π*(ppy) |
| π*(ppy) + n(S) +σ(Me)2 + d(Pt) | |||||
| L+2 | 21 | 44 | 31 | 4 | π*(p-MeC6H4) |
| L+3 | 2 | 7 | 2 | 89 | π*(p-MeC6H4) + d(Pt) |
| L+4 | 19 | 9 | 6 | 66 | π*(p-MeC6H4) + d(Pt) |
| L+5 | 26 | 26 | 14 | 34 | + π*(ppy) + n(S) |