Table 2.
Results of quantum chemical modeling.
| Model | Energy, kcal/mol | HOMO, eV | LUMO, eV | ɳ, eV |
|---|---|---|---|---|
| ZnO-maltodextrin | −3140.336 | −0.262 | 0.097 | 0.1795 |
| ZnO-agar–agar | −2989.534 | −0.285 | 0.085 | 0.185 |
| ZnO-methylcellulose | −3260.501 | −0.263 | 0.106 | 0.1845 |
| ZnO-hydroxyethyl cellulose | −4210.149 | −0.297 | 0.089 | 0.193 |
| ZnO-amylopectin | −4354.377 | −0.249 | 0.119 | 0.184 |
Energy—the total energy of the system, HOMO—the highest occupied molecular orbital, LUMO—the lowest unoccupied molecular orbital, ɳ—the chemical rigidity of the system.