Table 2 The surface area (A) and total volume of cavity (V), dielectric (solvation) energy, HOMO and LUMO values and their respective energies obtained from COSMO and Dmol3 calculations
Chemicals | A (A2) | V (A3) | Dielectric (solvation) energy (kcal·mol−1) | HOMO | LUMO | EHOMO (ev) | ELUMO (ev) |
|---|---|---|---|---|---|---|---|
D( +)-glucose | 192.566 | 184.732 | − 28.38 | 48 | 49 | − 6.030 | − 1.981 |
[Ch][Sal] | 283.070 | 286.072 | − 82.19 | 65 | 66 | − 4.365 | − 1.149 |
[Ch][Ace] | 226.286 | 210.814 | − 84.45 | 45 | 46 | − 4.439 | 0.327 |
[Ch][For] | 205.790 | 191.751 | − 65.24 | 41 | 42 | − 4.737 | 0.348 |