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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
  2) 3) (kcal/mole)  3) 3)
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
  1. (a) van der Waals molecular surface (SvdW, Å2), van der Waals molecular volume (VvdW, Å3), hydration energy (E hydr , kcal/mole), logarithm of the octanol/water partition coefficient (logP), refractivity (Rf, Å3), and polarizability (Pol, Å3).