Table 3.
The B3LYP-calculated Mulliken atomic charges (in a.u.) of MBSP (The atomic designations can be seen in Fig. 2(a)).
| Atom | Charge | Atom | Charge | Atom | Charge | Atom | Charge |
|---|---|---|---|---|---|---|---|
| O1 | −0.2266 | H11 | −0.0240 | C6 | −0.0525 | C20 | −0.0863 |
| N2 | −0.0342 | C13 | 0.0507 | H6 | 0.0176 | H20 | 0.0444 |
| N1 | −0.0507 | H13 | −0.0165 | C4 | −0.0905 | C17 | −0.0000 |
| H1 | 0.1444 | C8 | 0.2204 | H4 | 0.0966 | H17 | 0.0208 |
| C9 | 0.1762 | H8A | 0.0193 | C3 | −0.0321 | C19 | −0.0224 |
| C15 | 0.1030 | H8B | −0.0123 | H3 | 0.0135 | H19 | 0.0207 |
| C12 | −0.0437 | C14 | 0.0056 | C18 | −0.0828 | C1 | 0.0632 |
| C5 | −0.0394 | H14 | −0.0270 | H18 | 0.0263 | H1A | −0.0244 |
| C2 | −0.0340 | C16 | −0.0306 | C7 | −0.0618 | H1B | −0.0109 |
| C10 | −0.1528 | H16 | −0.0257 | H7 | 0.0147 | H1C | −0.0304 |
| C11 | 0.0195 |