Table III.
Structural parameters of the (Cy3)2 dimer DNA fork construct at various temperatures using, alternatively, the point-dipole and extended-dipole models to determine the resonant coupling J. The parameters and conditions for performing these calculations are the same as those described in Table II.
| Point Dipole Model | |||||
|---|---|---|---|---|---|
| T (°C) | J (cm−1) | ϕAB (°) | θAB (°) | RAB (Å) | σI,dim (cm−1) |
| 15 | −538 +74/−65 | 103 ± 0.48 | 44.1 +2.7/−2.5 | 6.4 ± 0.10 | 356 ± 12 |
| 25 | −488 +86/−91 | 101 ± 0.45 | 44.2 +2.9/−3.0 | 6.1 ± 0.13 | 364 ± 13 |
| 35 | −390 +64/−68 | 101 ± 0.41 | 44.7 +2.6/−2.5 | 6.5 ± 0.13 | 362 ± 10 |
| 45 | −351 +58/−62 | 98 ± 0.16 | 54.0 +1.0/−1.0 | 5.0 ± 0.10 | 364 ± 7.0 |
| 55 | 366 +29/−28 | −11 ± 7.9 | 73.0 +2.3/−2.4 | 14.4 ± 0.23 | 347 ± 7.0 |
| 65 | 380 +34/−34 | −23 ± 3.4 | 69.5 +2.5/−2.6 | 13.9 ± 0.25 | 414 ± 8.1 |
| Extended Dipole Model | |||||
| T (°C) | J (cm−1) | ϕAB (°) | θAB (°) | RAB (Å) | σI,dim (cm−1) |
| 15 | −537 +68/−79 | 101 ± 0.67 | 47.3 +4.2/−4.5 | 5.3 ± 0.1 | 355 ± 12 |
| 25 | −489 +84/−91 | 101 ± 0.82 | 44.2 +5.4/−6.5 | 5.4 ± 0.07 | 364 ± 13 |
| 35 | −390 +62/−69 | 101 ± 0.74 | 44.4 +6.1/−7.4 | 6.1 ± 0.08 | 364 ± 10 |
| 45 | −352 +57/−61 | 96 ± 0.52 | 58.2 +3.2/−3.5 | 5.6 ± 0.08 | 365 ± 9.5 |
| 55 | 366 +33/−31 | −11 ± 7.3 | 73.0 +2.2/−2.3 | 14.4 ± 0.09 | 349 ± 7.5 |
| 65 | 384 +40/−38 | −23 ± 3.2 | 69.6 +2.4/−2.5 | 13.7 ± 0.13 | 407 ± 8.8 |