Research Article
Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study
Table 2
Electron densities and bond ellipticities in bond critical points
for selected bonds in complexes
1–
6.
| | Complex | (Fe, C1) | (Fe, C2) | (Fe, C3) | (C1, C2) | ε(C1, C2) | (C2, C3) | ε(C2, C3) |
| | 1 | 0.080 | 0.083 | 0.091 | 0.279 | 0.220 | 0.282 | 0.235 | | 2 | 0.081 | 0.089 | 0.090 | 0.277 | 0.221 | 0.282 | 0.245 | | 3 | 0.089 | n.a. | n.a. | 0.281 | 0.244 | n.a. | n.a. | | 4 | 0.103 | 0.094 | 0.086 | 0.276 | 0.264 | 0.279 | 0.243 | | 5 | 0.094 | 0.091 | 0.088 | 0.278 | 0.253 | 0.282 | 0.244 | | 6 | 0.090 | 0.090 | 0.088 | 0.279 | 0.239 | 0.281 | 0.244 |
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