Table 5.
Vertical lowest lying singlet excited state energies (ΔE) in eV and oscillator strength (f) of 8-oxoG-C and 8-oxoG-C base pairs in solution (ε = 78.4) calculated using the PCM-TD-ωB97XD/6–31G* method.
| 8-oxoG-C | |||||
|---|---|---|---|---|---|
| State | Transition | ΔE (eV) | f | Configuration | Naturea |
| S1 | 8-oxoG(π) → 8-oxoG(π*) | 4.80 | 0.1570 | ~46% | LE |
| S2 | C(π) → C(π*) | 5.22 | 0.2096 | ~44% | LE |
| S3 | 8-oxoG(π) → 8-oxoG(π*) | 5.76 | 0.4277 | ~44% | LE |
| S4 | 8-oxoG(π) → C(π*) | 5.93 | 0.0012 | ~47% | CT |
| S5 | 8-oxoG(n), C(π) → C(π*) | 6.05 | 0.0396 | ~25%; delocalized on 8-oxoG and C | LE |
| 8-oxoG-A | |||||
| S1 | 8-oxoG(π) → 8-oxoG(π*) | 4.73 | 0.2531 | ~43% | LE |
| S2 | A(π) → A(π*) | 5.42 | 0.2498 | ~29% | LE |
| S3 | A(π) → A(π*) | 5.47 | 0.0688 | ~24% | LE |
| S4 | 8-oxoG(π) → 8-oxoG(π*) | 5.62 | 0.3621 | ~45% | LE |
| S5 | A(n) → A(π*) | 5.71 | 0.0004 | ~36% | LE |
| S6 | 8-oxoG(π) → A(π*) | 6.03 | 0.0011 | ~43% | CT |
| S7 | 8-oxoG(n) → 8-oxoG(π*) | 6.12 | 0.0001 | ~24% | LE |
a
LE= local excitation; CT= charge transfer.