Reorganization energies calculated at the B3LYP/6-311G** level.
Dyes | λ + (kcal mol−1) | λ − (kcal mol−1) | λ lint (kcal mol−1) |
---|---|---|---|
P1 | 2.70 | 5.85 | 8.55 |
P2 | 2.91 | 6.37 | 9.29 |
P3 | 2.84 | 2.62 | 5.47 |
P4 | 3.97 | 5.72 | 9.69 |
A1 | 3.46 | 16.82 | 20.28 |
A2 | 3.22 | 15.27 | 18.49 |
A3 | 3.15 | 13.56 | 16.71 |
A4 | 3.14 | 4.56 | 7.69 |
A5 | 3.20 | 2.26 | 5.46 |
A6 | 2.94 | 2.12 | 5.05 |
A7 | 3.45 | 2.58 | 6.03 |
A8 | 3.08 | 2.39 | 5.47 |