Research Article
Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study
Table 1
Structural parameters (in degrees, see Scheme
1) and selected NPA charges of complexes
1–
6.
| | Complex | α | β | Q(Fe) | Q(C1) | Q(C2) | Q(C3) |
| | 1 | −14.1 | −9.7 | 0.178 | −0.072 | −0.259 | −0.263 | | 2 | −6.6 | −4.6 | 0.176 | −0.080 | −0.270 | −0.271 | | 3 | 0 | n.a. | 0.141 | −0.281 | n.a. | n.a. | | 4 | 21.0 | 14.8 | 0.124 | −0.043 | −0.261 | −0.297 | | 5 | 8.4 | 4.4 | 0.120 | −0.061 | −0.269 | −0.283 | | 6 | 1.8 | −2.4 | 0.128 | −0.065 | −0.273 | −0.277 |
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