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

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