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. Author manuscript; available in PMC: 2021 Oct 5.
Published in final edited form as: Inorg Chem. 2021 Jun 8;60(12):9199–9211. doi: 10.1021/acs.inorgchem.1c01269

Table 5.

Selected QTAIM Metrics for Bi–Donor Interactions with the Ligand Pendent Arms in [Bi(L)]+/− Complexes. The Corresponding Units are ρ (e− Å−3), H/ρ (kJ/mol per e−), |V|/G (unitless), and δ (unitless)

Complex ρ(r) H/ρ |V|/G δ
Bi–O6a Bi–O5 Bi–O6 Bi–O5 Bi–O6 Bi–O5 Bi–O6 Bi–O5
[Bi(macrophosphi)]+ 0.0790 0.0816 −481.7647 −500.7658 1.1599 1.1648 0.9476 0.9708
[Bi(macrophospho)]+ 0.0718 0.0881 −432.9824 −540.2123 1.1495 1.1707 0.8771 0.9977
[Bi(CHX-macropa)]+ 0.0786 0.0776 −502.2058 −498.0826 1.1729 1.1724 0.9626 0.9523
[Bi(macropa)]+ 0.0778 0.0792 −498.4372 −506.3900 1.1724 1.1737 0.9526 0.9690
[Bi(macropaquin)]+ 0.0790 0.0797 −503.1691 −524.1951 1.1726 1.1820 0.9715 0.9831
[Bi(macroquinSO3)]− 0.0872 0.0872 −579.2422 −579.2698 1.2008 1.2008 1.0345 1.0345
Complex ρ(r) H/ρ |V|/G δ
Bi–N2 Bi–N4 Bi–N2 Bi–N4 Bi–N2 Bi–N4 Bi–N2 Bi–N4
[Bi(macrophosphi)]+ 0.0507 0.0416 −350.5292 −261.7623 1.1785 1.1398 0.6846 0.6054
[Bi(macrophospho)]+ 0.0476 0.0444 −321.6876 −291.0008 1.1654 1.1527 0.6499 0.6323
[Bi(CHX-macropa)]+ 0.0155 0.0322 234.3138 −206.1312 0.8699 1.1323 0.2722 0.4715
[Bi(macropa)]+ 0.0566 0.0512 −401.4145 −353.3262 1.1957 1.1766 0.7238 0.6839
[Bi(macropaquin)]+ 0.0152 0.0263 301.8964 −86.6741 0.8457 1.0523 0.2916 0.4341
[Bi(macroquinSO3)]− 0.0581 0.0581 −407.7068 −407.6882 1.2066 1.2066 0.7213 0.7213
a

Atom numbering scheme is shown in Figure S48.