Table 2. Comparison of the Selected Geometric Parameters Based on Cyclopentadienyl Ring Centroids between the TPSSh-Optimized Molecular Structures 1–5 and Selected Dysprosocenium Compounds 6–7.
complex | Dy-Centr1 | Dy-Centr2 | Centr1-Dy-Centr2 |
---|---|---|---|
1 | 2.297 | 2.298 | 157.12 |
2a | 2.293 | 2.298 | 154.02 |
2b | 2.289 | 2.287 | 154.30 |
3a | 2.264 | 2.265 | 147.48 |
3b | 2.253 | 2.243 | 168.92 |
4 | 2.197 | 2.203 | 146.82 |
5 | 2.154 | 2.154 | 147.24 |
6 (ref (3))a | 2.324 [2.296] | 2.348 [2.284] | 168.9 [162.5] |
7 (ref (2))a | 2.338 [2.318] | 2.336 [2.314] | 156.5 [152.6] |
Entries in square brackets are taken from reported X-ray data subject to disorder in the case of 6.