Table 3.
Calculated distances, and stabilization energies at DFT M06-2X/6-311+G(d,p) level for the hydrogen bonds between deprotonated gallic acid, glycerol and water.
| Hydrogen Bond (HB) | Distances (Å) | ΔEij(2) (kcal) | 
|---|---|---|
| 1 | 2.11 | 2.48 | 
| 2 | 1.84 | 11.55 | 
| 3 | 2.04 | 5.24 | 
| 4 | 1.79 | 17.94 | 
| 5 | 2.04 | 3.52 | 
| 6 | 1.70 | 24.10 | 
| 7 | 1.64 | 23.54 | 
| 8 | 1.78 | 16.17 | 
| 9 | 1.77 | 20.43 | 
| 10 | 2.10 | 2.96 | 
| ∑=127.93 |