Table 3.
DFT calculated cellulose 13C chemical shifts (ppm). U and D denote the two non-equivalent glucose units in the same Iα chain while C and O denote center and origin chains in the Iβ allomorph.
| Form | Location | δ13C1 | δ13C2 | δ13C3 | δ13C4 | δ13C5 | δ13C6 |
|---|---|---|---|---|---|---|---|
| Iα gg | U D |
102.3 101.2 |
70.8 73.9 |
72.8 70.8 |
77.8 78.4 |
72.3 74.0 |
60.0 59.0 |
| Iα gt | U D |
103.9 98.5 |
72.1 72.6 |
73.0 73.6 |
81.3 83.5 |
74.0 72.5 |
58.4 61.1 |
| Iα tg | U D |
103.6 104.2 |
70.1 68.7 |
72.3 72.4 |
85.7 87.3 |
71.4 69.7 |
63.9 64.3 |
| Iβ gg | center (C) origin (O) |
100.8 102.9 |
72.9 71.3 |
72.7 70.8 |
77.9 79.8 |
71.6 73.8 |
59.8 61.3 |
| Iβ gt | center (C) origin (O) |
99.0 105.2 |
73.4 70.9 |
72.0 71.9 |
83.3 85.2 |
71.1 72.6 |
60.7 62.0 |
| Iβ tg | center (C) Origin (O) |
103.0 105.1 |
69.7 69.6 |
72.6 71.8 |
85.2 86.1 |
70.1 71.6 |
64.4 64.3 |