Table 8.
Bond length of atoms linked in the chemisorption process for two configurations in isolated systems
| Bond number | Bond type | Bond length [Å] | Difference [Å] |
|---|---|---|---|
| Configuration 1 | |||
| Cellulose | |||
| Bond 1 | C–O | 1.4102 | 0.0117 |
| C–O | 1.5271 | 0.0002 | |
| Bond 2 | C–O | 1.4107 | 0.0000 |
| C–H | 1.1149 | 0.0000 | |
| C–C | 1.5364 | 0.0204 | |
| Bond 3 | C–O | 1.4110 | 0.0124 |
| C–C | 1.5380 | 0.0106 | |
| C–C | 1.5370 | 0.0006 | |
| Alginate/Chitosan | |||
| Bond 1 | C=C | 1.3300 | 0.0252 |
| C–O | 1.3300 | 0.0177 | |
| C–O | 1.3297 | 0.0083 | |
| Bond 2 | O–H | 1.1160 | 0.0111 |
| –C | 1.3299 | 0.0092 | |
| Bond 3 | C–O | 1.3300 | 0.0052 |
| C–H | 0.9748 | 0.3035 | |
| C=C | 1.3297 | 0.0102 | |
| C=C | 1.3299 | 0.0097 | |
| Configuration 2 | |||
| Cellulose | |||
| Bond 1 | C–O | 1.4110 | 0.0003 |
| C–C | 1.5380 | 0.0001 | |
| C–C | 1.5366 | 0.0020 | |
| Bond Ca 1 | H–C | 1.1152 | 0.0000 |
| Bond Ca 2 | H–C | 1.1152 | 0.0000 |
| Bond Ca 3 | O–C | 1.4316 | 0.0038 |
| O–C | 1.4043 | 0.0136 | |
| Alginate/Chitosan | |||
| Bond 1 | O–H–C | 1.1168 | 0.0001 |