Table 1: Atomic charges (q, a.u.) at selected atoms in the neutral and deprotonated forms of the ligand 2.
Donor atom |
Conformer |
1 |
2 |
3 |
4 |
5 |
qNPA [a.u] |
O38 |
-0.586 |
-0.575 |
-0.586 |
-0.597 |
-0.598 |
O39 |
-0.567 |
-0.551 |
-0.515 |
-0.556 |
-0.556 |
O43 |
-0.795 |
-0.801 |
-0.795 |
-0.802 |
-0.802 |
N2 |
-0.517 |
-0.507 |
-0.534 |
-0.530 |
-0.535 |
O1 |
-0.808 |
-0.779 |
-0.800 |
-0.800 |
-0.801 |
O17 |
-0.802 |
-0.785 |
-0.803 |
-0,.807 |
-0.808 |
N3 |
-0.530 |
-0.530 |
-0.538 |
-0.516 |
-0.530 |
O7 |
-0.822 |
-0.803 |
-0.807 |
-0.797 |
-0.792 |
O70 |
-0.802 |
-0.784 |
-0.826 |
-0.804 |
-0.808 |
N4 |
-0.522 |
-0.510 |
-0.526 |
-0.517 |
-0.530 |
O13 |
-0.796 |
-0.776 |
-0.806 |
-0.808 |
-0.799 |
O14 |
-0.805 |
-0.784 |
-0.818 |
-0.815 |
-0.807 |