Table 1 QM results in gas phase
Species | Dipole moment (Debye) | Binding energy (kcal /mol) | Bond length(Ã…) | |||
|---|---|---|---|---|---|---|
| Â | Â | Â | [C-O4] | [C1-O2] | [C1-O6] | [O2-H3] |
D(IMA) | 5.39 | – | 1.228 | – | – | – |
CNT | 0.00 | – | – | – | – | – |
CNT-OH | 7.15 | – | – | 1.476 |  | 0.999 |
CNT-COOH | 6.80 | – | – | 1.377 | 1.219 | 0.997 |
CNT-D | 6.01 | − 58.56 | – | – | – | – |
CNT-OH-D(CO) | 7.14 | − 26.27 | 1.258 | 1.463 | – | 1.016 |
CNT-COOH-D(CO) | 12.37 | − 16.45 | 1.2652 | 1.34 | 1.235 | 1.032 |
CNT-OH-D(PY) | 10.05 | − 14.51 | – | 1.446 | – | 1.033 |
CNT-COOH-D(PY) | 13.76 | − 14.48 | – | 1.326 | 1.237 | 1.109 |