Table 7.
Comparison of experimentally measured J-couplings with theoretically calculated values for 2
| Coupling | B3LYP/6-311+g(d,p)//B3LYP/6-31g(d,p) |
B3LYP/6-311+g(d,p)//MO62X/6-31g(d,p) |
Exp (Hz) | ||||||
|---|---|---|---|---|---|---|---|---|---|
| C7SC5S | C7SC5R | C7RC5S | C7RC5R | C7SC5S | C7SC5R | C7RC5S | C7RC5R | ||
| H6a – C8 | 2.4 | 2.4 | 7.1 | 6.1 | 1.8 | 1.8 | 8.2 | 6.0 | 5.8 |
| H6b – C21 | 3.1 | 3 | 3.8 | 4.3 | 2.7 | 2.5 | 3.1 | 4.7 | 4.0 |
| H6b – C22 | 2.7 | 6.1 | 2.6 | 6.3 | 2.5 | 6.7 | 1.4 | 5.9 | 6.2 |
| H6a – H5 | 8.4 | 9.1 | 11.2 | 9.2 | 10.0 | 10.1 | 11.8 | 8.5 | 9.4 |
| H6b – C8 | 5.1 | 5.1 | 2.2 | 3.1 | 3.7 | 4.6 | 2.1 | 3.2 | 3.8 |
| H6a – H7 | 7.5 | 7.6 | 5.4 | 6.6 | 5.9 | 7.1 | 4.6 | 6.6 | 5.5 |
| H6b – H7 | 8.0 | 8.4 | 10.9 | 9.1 | 10.3 | 9.8 | 12.5 | 9.4 | 9.0 |
| H5 – H4 | 4.5 | 3.6 | 3.0 | 4.9 | 4.2 | 3.6 | 3.2 | 6.3 | 5.3 |
| H5 – C3 | 2 | 3.6 | 1.5 | 3.3 | 1.8 | 2.9 | 1.2 | 2.7 | 4.1 |
| H4 – C6 | 2.1 | 2.9 | 2.1 | 2.8 | 1.9 | 3.4 | 2.0 | 4.0 | 2.7 |
| H4 – C22 | 4.6 | 4.3 | 5.3 | 3.7 | 4.8 | 3.9 | 5.5 | 2.9 | 3.5 |
| H5 – C4 | 1.4a | 2.8a | 0.2 | 3.5a | 0.8a | 1.8a | 0.3 | 3.6a | 4.7 |
| RMSD (Hz) | 2.1 | 1.6 | 2.2 | 0.7 | 2.2 | 1.8 | 2.7 | 0.9 | |
a
The actual calculated value is negative.