Table 6.
TD-ωb97xd-PCM/6-31G(3df,p) calculated vertical lowest lying transition energies (ΔE) in eV, and oscillator strength (f) of G(N2-H)•-C. Structure is shown in scheme 1(e). See Figure S6 in the supporting information for MOs involved in transitions.
| State | Transitiona | ΔE (eV) |
λ (nm) |
f | Contribution | Red-shift 70 nm | Exp. (nm)d |
|
|---|---|---|---|---|---|---|---|---|
| ΔE (eV) | λ (nm) | |||||||
| D1 | GC(π)→G(π*)b | 2.30 | 540 | 0.1903 | 83%a | 2.03 | 610 | 610 |
| D2 | GC(n)→G(π*)b | 2.62 | 473 | 0.0008 | 80%a | 2.28 | 543 | |
| D3 | GC(n)→G(π*)b | 2.70 | 459 | 0.0009 | 66%a | 2.34 | 529 | |
| D4 | G(π)→G(π*) | 3.03 | 409 | 0.0178 | 93% | 2.59 | 479 | |
| D5 | C(π)→C(π*) | 3.67 | 338 | 0.0000 | 87% | 3.04 | 408 | |
| D6 | GC(n)→G(π*)b | 3.69 | 336 | 0.0001 | 87%a | 3.05 | 406 | |
| D7 | G(π)→G(π*) | 3.86 | 321 | 0.0672 | 86% | 3.17 | 391 | 380 |
| D8 | C(π)→G(π*) | 4.03 | 307 | 0.0020 | 84% | 3.29 | 377 | |
| D9 | GC(π)→G(π*)b | 4.28 | 290 | 0.0002 | 72% | 3.44 | 360 | |
| D10 | G(π)→G(π*)c | 4.34 | 286 | 0.1315 | 71% | 3.48 | 356 | |
| D11 | G(n)→G(π*) | 4.36 | 284 | 0.0000 | 75% | 3.50 | 354 | |
| D12 | C(π)→C(π*)c | 4.55 | 273 | 0.0000 | 63% | 3.62 | 343 | |
| D13 | GC(n)→G(π*)b | 4.82 | 257 | 0.0001 | 56% | 3.79 | 327 | |
| D14 | C(π)→C(π*) | 5.04 | 246 | 0.1953 | 86% | 3.92 | 316 | 306 |