Table 2 Values of the structural descriptors (a) for minimum energy conformations of titanocenes
From: Titanocene / cyclodextrin supramolecular systems: a theoretical approach
No | Code | S vdW | V vdW | E hydr | logP | Rf | Pol |
|---|---|---|---|---|---|---|---|
(Å2) | (Å3) | (kcal/mole) | (Å3) | (Å3) | |||
1 | 01TC | 340 | 317 | 1.68 | 0.86 | 77.7 | 33.4 |
2 | 02TC | 359 | 351 | 3.57 | 0.80 | 87.7 | 37.3 |
3 | 03TC | 446 | 414 | 3.10 | 0.36 | 98.5 | 43.1 |
4 | 08TC | 327 | 302 | 2.97 | 0.73 | 74.0 | 31.8 |
5 | 09TC | 310 | 297 | 2.72 | 1.06 | 75.5 | 32.5 |
6 | 10TC | 506 | 958 | 3.55 | 0.80 | 87.7 | 37.3 |
7 | 11TC | 492 | 897 | 3.32 | 0.81 | 78.6 | 33.6 |
8 | 18TC | 470 | 438 | 0.70 | 0.62 | 106.0 | 46.3 |
9 | 23TC | 305 | 273 | −3.02 | 0.51 | 74.6 | 30.4 |
10 | 24TC | 401 | 361 | −7.32 | 1.63 | 103.0 | 41.7 |
11 | 26TC | 401 | 361 | −7.85 | 1.63 | 103.0 | 41.7 |