Table 1.
Calculated (TIP3P, TIP4P, TIP4P-EW) and experimental (EXPT) 3JH,H values (Hz) for 1 and 2.
| Anomer | 3JH,H | TIP3P | TIP4P | TIP4P-EW | EXPT |
|---|---|---|---|---|---|
| α | J1,2 | 2.4 | 2.6 | 2.6 | 4.3 |
| α | J2,3 | 2.8 | 3.0 | 2.9 | 6.7 |
| α | J3,4 | 3.1 | 3.2 | 3.2 | 6.1 |
| α | J4,5 | 1.3 | 1.6 | 2.8 | 3.6 |
| β | J1,2 | 1.6 | 1.7 | 1.7 | 1.7 |
| β | J2,3 | 3.0 | 2.9 | 2.9 | 4.1 |
| β | J3,4 | 3.0 | 2.9 | 2.9 | 4.6 |
| β | J4,5 | 1.1 | 1.4 | 2.8 | 2.5 |
Calculated 3JH,H values were derived from 10 μs trajectories using the substituent-adjusted Karplus equations of Altona and Haasnoot.24 Computed and experimental values correspond to l- and d-forms of the sugars, respectively. Calculated values not trending with the experimental data (where the β-anomer 3JH,H value was equal to or greater than the α-anomer 3JH,H value) are bold.