Research Article
Synthesis and Cytotoxicity Studies of Titanocene C Analogues
Table 1
Selected bond lengths from the DFT-calculated structure of
5c and
DFT-calculated structure of Titanocene
.
| | DFT structure (5c) | DFT structure Titanocene | | Bond length (pm) | Bond length (pm) |
| | Ti−C1 | 251.3 | 250.4 | | Ti−C2 | 242.9 | 242.8 | | Ti−C3 | 244.2 | 240.0 | | Ti−C4 | 240.4 | 237.4 | | Ti−C5 | 243.2 | 242.9 | | Ti−C1′ | 248.5 | 247.8 | | Ti−C2′ | 239.1 | 239.0 | | Ti−C3′ | 234.2 | 233.1 | | Ti−C4′ | 245.6 | 243.7 | | Ti−C5′ | 250.2 | 249.3 | | C1−C2 | 143.4 | 143.2 | | C2−C3 | 141.6 | 141.5 | | C3−C4 | 141.2 | 141.3 | | C4−C5 | 142.3 | 142.3 | | C5−C1 | 141.4 | 141.4 | | C1′−C2′ | 141.4 | 141.4 | | C2′−C3′ | 142.2 | 142.4 | | C3′−C4′ | 142.3 | 142.2 | | C4′−C5′ | 140.2 | 140.2 | | C5′−C1′ | 143.0 | 143.0 | | C1−C6 | 152.2 | 152.2 | | C1′−C6′ | 152.2 | 152.0 | | C6−C6′ | 559.5 | 559.5 | | C6−C7 | 151.5 | 152.0 | | C6′−C7′ | 152.0 | 151.5 | | C6−N1 | 152.0 | 148.3 | | C6′−N2 | 149.7 | 148.4 | | Ti−Cl1 | 240.5 | 234.9 | | Ti−Cl2 | 234.1 | 236.1 |
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