Table 6 AIM parameters and NBO charge changes of Co and L from different complexes to monomer obtained at the B3LYP-D3/def2-TZVP level.
From: Selectivity of Cobalt Corrole for CO vs. O2 and N2 in Indoor Pollution
Conformer | State | ρ(BCP) | ∇2 ρ(BCP) | Δq(Co) | Δq(L) |
|---|---|---|---|---|---|
Co(O2)(Cor) | Singlet (BS) | 0.0953 | 0.9240 | −0.2777 | −0.1441 |
Singlet | 0.1126 | 0.5385 | −0.2805 | −0.0948 | |
Triplet | 0.1168 | 0.4885 | −0.2461 | −0.0746 | |
Co(N2)(Cor) | Singlet (BS) | 0.1233 | 0.9321 | −0.4484 | 0.1737 |
Singlet | 0.1133 | 0.9901 | −0.4542 | 0.2465 | |
Triplet | 0.0522 | 0.3216 | −0.2525 | 0.1385 | |
Co(CO)(Cor) | Singlet (BS) | 0.1203 | 1.1472 | −0.7314 | 0.4587 |
Singlet | 0.1246 | 1.0735 | −0.7333 | 0.4860 | |
Triplet | 0.1035 | 0.5017 | −0.1969 | 0.1994 | |
Co(OC)(Cor) | Singlet (BS) | 0.0514 | 0.6175 | −0.2388 | 0.0955 |
Singlet | 0.0620 | 0.5313 | −0.2261 | 0.1481 |
