Table 4. Geometric Parameters Derived by KRM Modeling of the Optical Properties of Adjacent and Transverse Dimer Aggregatesa.
| adjacent
dimer |
transverse
dimer |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| dye | J1,2, meV | R, Å | θs, deg | α, deg | d, Å | J1,2, meV | R, Å | θs, deg | α, deg | d, Å |
| SQ-Cl2 | 132.2 | 3.40 | 86.8 | 1.35 | 3.4 | 79.6 | 5.45 | 81.8 | 15.7 | 3.5 |
| SQ-Me2 | 96.5 | 4.47 | 59.0 | 2.4 | 3.6 | 55.9 | 9.5 | 74.9 | 55.5 | 3.4 |
| SQ-H2 | 59.8 | 7.52 | 64.8 | 32.7 | 3.4 | 50.3 | 9.33 | 74.8 | 47.5 | 3.5 |
| SQ-Sl2 | 64.3 | 8.9 | 75.0 | 48.3 | 3.6 | 71.3 | 5.4 | 60.0 | 8.8 | 4.0 |
| SQ-Sl3 | 80.4 | 6.71 | 71.0 | 25.8 | 3.4 | 63.2 | 6.62 | 71.3 | 19.8 | 3.8 |
| SQ-Sl5 | 97.9 | 4.76 | 89.2 | 9.0 | 3.6 | 77.5a | 7.85 | 69.3 | 34.6 | 3.4 |
a
Modeling of experimental absorption and CD recorded at 5 °C.