Table 3.
TD-ωb97xd-PCM/6-31G(3df,p) calculated vertical lowest lying transition energies (ΔE) in eV, and oscillator strength (f) of G(N1-H)•-(+H+)C. Structure is shown in scheme 1(b). See Figure S2 in the supporting information for MOs involved in transitions.
| State | Transitiona | ΔE (eV) |
λ (nm) |
f | Contribution | Red-shift 40 nm | Exp. (nm)c |
|
|---|---|---|---|---|---|---|---|---|
| ΔE (eV) | λ (nm) | |||||||
| D1 | G(n)→G(π*) | 2.07 | 598 | 0.0003 | 90% | 1.94 | 638 | |
| D2 | G(π)→G(π*) | 2.27 | 547 | 0.0165 | 83% | 2.11 | 587 | 550 - 650, 600 - 700 |
| D3 | G(π)→G(π*) | 2.70 | 460 | 0.0609 | 83% | 2.48 | 500 | 500, 470 – 540 |
| D4 | G(n)→G(π*) | 2.91 | 426 | 0.0000 | 86% | 2.66 | 466 | |
| D5 | C(π)→C(π*) | 3.46 | 358 | 0.0001 | 47% | 3.12 | 398 | |
| D6 | G(π)→G(π*) | 3.51 | 353 | 0.1933 | 92% | 3.16 | 393 | 380, 390 |
| D7 | GC(n)→G(π*)b | 3.55 | 349 | 0.0000 | 57% | 3.19 | 389 | |
| D8 | C(π)→G(π*) | 4.27 | 290 | 0.0019 | 98% | 3.76 | 330 | |
| D9 | G(n) )→G(π*) | 4.44 | 280 | 0.0002 | 81% | 3.88 | 320 | |
| D10 | G(π)→G(π*) | 4.45 | 278 | 0.2302 | 86% | 3.90 | 318 | 311 |
| D11 | C(π)→C(π*) | 4.76 | 260 | 0.0000 | 52% | 4.13 | 300 | |
| D12 | C(π)→C(π*) | 4.88 | 254 | 0.3608 | 95% | 4.22 | 294 | |