Table 9.
Total and adsorption energies for both configuration in chemisorption effect and structure in physisorption effect computed at a PM6/6-31G(d) level of theory
| Bond number | Bond type | Bond length [Å] |
|---|---|---|
| Cellulose | ||
| Configuration 1 | ||
| Bond 1 | C–O | 1.4220 |
| C–O | 1.5268 | |
| Bond 2 | C–O | 1.4108 |
| C–H | 1.1149 | |
| C–C | 1.5568 | |
| Bond 3 | C–O | 1.4235 |
| C–C | 1.5487 | |
| C–C | 1.5364 | |
| Configuration 2 | ||
| Bond 1 | C–O | 1.4114 |
| C–C | 1.5381 | |
| C–C | 1.5387 | |
| Bond Ca 1 | H–C | 1.1152 |
| Bond Ca 2 | H–C | 1.1152 |
| Bond Ca 3 | O–C | 1.4278 |
| O–C | 1.4179 | |
| Alginate/Chitosan | ||
| Configuration 1 | ||
| Bond 1 | C=C | 1.3047 |
| C–O | 1.3478 | |
| C–O | 1.3214 | |
| Bond 2 | O–H | 1.1049 |
| –C | 1.3207 | |
| Bond 3 | C–O | 1.3247 |
| C–H | 1.2783 | |
| C=C | 1.3400 | |
| C=C | 1.3397 | |
| Configuration 2 | ||
| Bond 1 | O–H–C | 1.1169 |