Research Article
On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion
Table 2
Geometry of transition state.
| Number of water molecules | OO bond | OH bond |
| 0 | in cam-b3lyp |
1.37 |
1.42 | in wB97xd |
| 1 | in cam-b3lyp | 1.38 | 1.21 | 1.36 | 1.12 | in wb97xd | 1.37 | 1.23 | 1.40 | 1.09 |
| 2 | in cam-b3lyp | 1.37 | 1.33 | 1.36 | 1.09 | in wb97xd | 1.38 | 1.42 | 1.37 | 1.15 |
| 3 | in cam-b3lyp | 1.36 | 1.16 | 1.38 | 1.16 | in wb97xd | 1.37 | 1.43 | 1.37 | 1.37 |
| 4 | in cam-b3lyp | 1.37 | 1.06 | 1.40 | 1.03 | in wb97xd | 1.37 | 1.05 | 1.36 | 1.28 |
|
|