TABLE 3.

Distances (Å), topological properties ρ(r) and ∇² ρ(r) (a.u.), and energetic parameters (G(r), V(r) and H(r) in a.u.) for BCPs of the metal‐oxygen/nitrogen contacts in the complexes 1–3

Compound	Distance	ρ(r)/∇2 ρ(r)	$\left|V\left(r\right)\right|$	G(r)	H(r)
1
Co … OPT	1.927	0.079/0.549	0.149	0.143	−0.006
Co … ODMF	2.332	0.031/0.188	0.038	0.043	0.004
Co … NPy	2.087	0.065/0.364	0.101	0.096	−0.005
2
Cu … NPy	2.163[ a ]	0.079, 0.075, 0.037/0.386, 0.361, 0.144	0.111, 0.104, 0.039	0.103, 0.097, 0.038	−0.007, −0.007, −0.002
Cu … N	2.055	0.076/0.334	0.101	0.092	−0.009
Cu … Cl	2.323	0.059/0.199	0.058	0.054	−0.004
3
Cu … N	2.029	0.077/0.397	0.112	0.106	−0.007
Cu … Cl	2.874	0.023/0.043	0.019	0.015	−0.004

^a Average values are reported.