TABLE 1
The molecular structure, relative energy (RE), and dipole moment (DM) of the three hydroxylated metabolites of aristolactam II by the density functional theory at the B3LYP/6-31G(d) level in the aqueous and gas phases using Gaussian 03
The electric dipole moment vectors in the aqueous phase are also displayed with arrows.
Aristolactam Ia | N-Hydroxyaristolactam II | 7-Hydroxyaristolactam II | |
|---|---|---|---|
 |  |  | |
| Aqueous phase | |||
| RE (kJ/mol) | 0 | 42.1 | 2.7 |
| DM (debye) | 7.5 | 6.1 | 4.6 |
| Gas phase | |||
| RE (kJ/mol) | 0 | 38.0 | 3.1 |
| DM (debye) | 5.0 | 3.9 | 3.1 |