Table 5 Energies (resulted from the MM+ molecular modeling and titanocene/cyclodextrin optimization experiments) for cyclodextrins (E CD , α-, β-, and γ-cyclodextrin, codes aCD, bCD, and gCD), titanocenes (E TC . , codes xTC, where x = 01–03, 08–11, 18, 23, 24, and 26), the sum of titanocene and cyclodextrin energies, with no interaction (E TC .+ CD ), the energies of the TC-CD complex (E TC .- CD complex ), and the TC-CD interaction energies (E int . ), determined as the difference between the TC+CD energy, with no interaction, and the energy of the TC-CD complex
From: Titanocene / cyclodextrin supramolecular systems: a theoretical approach
No | Code | E CD | E TC. | E TC.+CD | E TC.-CD complex | E int. |
|---|---|---|---|---|---|---|
(kcal/mole) | (kcal/mole) | (kcal/mole) | (kcal/mole) | (kcal/mole) | ||
1 | 01TC_aCD | 572.70 | 642.05 | 626.0 | 16.08 | |
2 | 02TC_aCD | 601.41 | 670.76 | 651.1 | 19.67 | |
3 | 03TC_aCD | 567.76 | 637.11 | 619.1 | 17.97 | |
4 | 08TC_aCD | 571.92 | 641.27 | 624.8 | 16.43 | |
5 | 09TC_aCD | 686.73 | 756.08 | 740.3 | 15.79 | |
6 | 10TC_aCD | 69.35 | 601.53 | 670.88 | 653.8 | 17.04 |
7 | 11TC_aCD | 575.11 | 644.46 | 631.6 | 12.88 | |
8 | 18TC_aCD | 571.08 | 640.43 | 623.4 | 16.98 | |
9 | 23TC_aCD | 557.15 | 626.50 | 613.3 | 13.19 | |
10 | 24TC_aCD | 566.55 | 635.90 | 624.0 | 11.90 | |
11 | 26TC_aCD | 566.44 | 635.79 | 621.5 | 14.28 | |
12 | 01TC_bCD | 572.70 | 652.50 | 637.9 | 14.64 | |
13 | 02TC_bCD | 601.41 | 681.21 | 660.1 | 21.11 | |
14 | 03TC_bCD | 567.76 | 647.56 | 630.8 | 16.73 | |
15 | 08TC_bCD | 571.92 | 651.72 | 632.2 | 19.51 | |
16 | 09TC_bCD | 686.73 | 766.53 | 746.0 | 20.50 | |
17 | 10TC_bCD | 79.80 | 601.53 | 681.33 | 660.8 | 20.49 |
18 | 11TC_bCD | 575.11 | 654.91 | 634.9 | 19.97 | |
19 | 18TC_bCD | 571.08 | 650.88 | 629.1 | 21.76 | |
20 | 23TC_bCD | 557.15 | 636.95 | 617.3 | 19.68 | |
21 | 24TC_bCD | 566.55 | 646.35 | 622.0 | 24.32 | |
22 | 26TC_bCD | 566.44 | 646.24 | 622.6 | 23.65 | |
23 | 01TC_gCD | 572.70 | 663.99 | 640.2 | 23.78 | |
24 | 02TC_gCD | 601.41 | 692.70 | 664.3 | 28.36 | |
25 | 03TC_gCD | 567.76 | 659.05 | 635.6 | 23.44 | |
26 | 08TC_gCD | 571.92 | 663.21 | 637.1 | 26.09 | |
27 | 09TC_gCD | 686.73 | 778.02 | 752.4 | 25.61 | |
28 | 10TC_gCD | 91.29 | 601.53 | 692.82 | 664.2 | 28.59 |
29 | 11TC_gCD | 575.11 | 666.40 | 639.6 | 26.83 | |
30 | 18TC_gCD | 571.08 | 662.37 | 640.9 | 21.43 | |
31 | 23TC_gCD | 557.15 | 648.44 | 629.3 | 19.10 | |
32 | 24TC_gCD | 566.55 | 657.84 | 629.7 | 28.12 | |
33 | 26TC_gCD | 566.44 | 657.73 | 630.4 | 27.34 |