Table 5. Topological properties at the saddle critical points.
Distances are given in Å, ρ in e Å−3 and
in e Å−5.
| Bonds (X—Y) | d (X—Y) | d (X—cp) | d (Y—cp) |
|
ρ(cp) |
|---|---|---|---|---|---|
| O1—Ti | 2.0164 (8) | 1.00 | 1.02 | 8.94 | 0.59 |
| O2—Ti | 2.0194 (9) | 1.00 | 1.02 | 9.25 | 0.58 |
| O2′—Ti | 2.0784 (7) | 1.02 | 1.07 | 9.10 | 0.47 |
| O1—Y′ | 2.234 (1) | 1.00 | 1.24 | 7.06 | 0.71 |
| O2—Y′′ | 2.2778 (7) | 1.00 | 1.27 | 7.02 | 0.62 |
| O1—Y | 2.310 (1) | 1.03 | 1.29 | 4.07 | 0.64 |
| O2—Y | 2.5008 (9) | 1.11 | 1.40 | 3.90 | 0.36 |
| O2—Y′′′ | 2.677 (1) | 1.19 | 1.49 | 2.71 | 0.24 |