Table 3.
Excitation energies (ΔE), wavelengths (λex) , transition dipole moments (μtr) , oscillator strengths (f), excitation character, and involved transition molecular orbitals and their contributions for SD-CYS in water at B3LYP/6-311++G(d,p) level.
| State | ΔE (eV) | λex
(nm) |
μtr
(D) |
f | Charactera | Predominant
transitions |
% |
|---|---|---|---|---|---|---|---|
| S1 | 3.62 | 342 | 0.1379 | 0.0122 | LE1
ICT1 |
H-1→L
H→L |
64
20 |
| S2 | 3.93 | 315 | 0.3510 | 0.0338 | ICT1
LE1 |
H→L
H-1→L |
68
20 |
| S3 | 4.25 | 292 | 0.1590 | 0.0165 | LE1,ICT1
LE1 |
H-2→L
H-4-L |
54
38 |
| S4 | 4.66 | 266 | 0.1275 | 0.0146 | LE1
ICT1,LE1 |
H-4→L
H-2→L |
50
38 |
| S5 | 4.72 | 263 | 0.2499 | 0.0289 | LE(phenyl)
ICT3 |
H→L+2
H-3→L |
50
33 |
| S6 | 4.76 | 261 | 0.1928 | 0.0225 | ICT3
LE2 |
H-3→L
H→L+1 |
60
20 |
| S7 | 4.85 | 256 | 1.3452 | 0.1598 | LE2
LE1 |
H→L+1
H-1→L+1 |
52
32 |
| S8 | 4.89 | 254 | 0.8659 | 0.1037 | LE1
LE2 |
H-1→L+1
H→L+1 |
59
34 |
| S10 | 5.15 | 241 | 0.1499 | 0.0189 | ICT2 | H-1→L+2 | 69 |
| S26 | 5.99 | 207 | 0.7585 | 0.1113 | ICT4,LE1
ICT5,LE3 |
H-8→L
H-5→L+1 |
48
29 |
| S28 | 6.03 | 206 | 0.8272 | 0.1222 | ICT5,LE3
ICT4,LE1 |
H-5→L+1
H-8→L |
46
24 |
| S30 | 6.10 | 203 | 0.1539 | 0.0230 | ICT6 | H-1→L+5 | 55 |
a ICT1: Intramolecular charge transfer from aniline to pyrimidine part; LE1: local excitation of pyrimidine part; LE2: local excitation of aniline; ICT2: intramolecular charge transfer from pyrimidine part to aniline; ICT3: intramolecular charge transfer from CYS and phenyl to pyrimidine part; ICT4: intramolecular charge transfer from CYS and aniline to pyrimidine; ICT5: intramolecular charge transfer from CYS to aniline; ICT6: intramolecular charge transfer from pyrimidine part and S to CYS.