Table 3 Selected Mulliken atomic charges of IMA and CNT complexes
Species | q(O4) | q(O2) | q(C1) | q(H3) | q(O6) | q(N) |
|---|---|---|---|---|---|---|
D(IMA) | − 0.821 | – | – | – | – | − 0.640 |
CNT-OH | – | 0.583 | 0.137 | 0.314 | – | – |
CNT-COOH | – | − 0.634 | 1.029 | 0.375 | − 0.738 | – |
CNT-D | − 0.839 | – | – | – | – | − 0.640 |
CNT-OH-D(CO) | − 0.906 | − 0.564 | 0.159 | 0.425 | – | − 0.646 |
CNT-COOH-D(CO) | − 0.959 | − 0.657 | 1.08 | 0.469 | –0.803 | − 0.612 |
CNT-OH-D(PY) | − 0.890 | − 0.643 | 0.178 | 0.430 | – | − 0.751 |
CNT-COOH-D(PY) | − 0.829 | − 0.724 | 1.060 | 0.486 | − 0.773 | − 0.800 |