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. 2023 Oct 9;62(42):17499–17509. doi: 10.1021/acs.inorgchem.3c02916

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]
a

Entries in square brackets are taken from reported X-ray data subject to disorder in the case of 6.