Table 3.
Intramolecular interaction energies (kJ·mol-1) in FGG, WGG and YGG
| FGG |
WGG |
YGG |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| conformer | wp† | H-bond | Total | wp† | H-bond | Total | wp† | H-bond | Total |
| 0 | -4.2 | -37.1 | -41.3 | -26.6 | -37.6 | -64.2 | -4.3 | -37.3 | -41.5 |
| 1 | -4.1 | -39.8 | -43.9 | -32.3 | -19.7 | -52.0 | -3.8 | -39.4 | -43.3 |
| 2 | -1.2 | -39.7 | -40.9 | -2.8 | -39.2 | -41.9 | -6.0 | -37.7 | -43.7 |
| 3 | 1.4 | -41.0 | -39.5 | -14.9 | -19.4 | -34.3 | -4.0 | -38.7 | -42.7 |
| 4 | -3.6 | -37.5‡ | -41.1 | -21.9 | -19.6 | -41.5 | -4.4 | -38.5 | -42.9 |
| 5 | -16.2 | -19.4 | -35.6 | 1.2 | -39.2 | -38.1 | 3.0 | -41.7 | -38.7 |
| 6 | -9.4 | -19.4 | -28.7 | -14.7 | -19.3 | -34.0 | -3.7 | -37.2§ | -40.9 |
| 7 | -5.3 | -19.7 | -25.0 | -10.7 | -19.4 | -30.1 | -16.5 | -19.6 | -36.1 |
| 8 | -4.9 | -20.0 | -24.9 | -19.9 | -19.5 | -39.4 | 0.5 | -36.4 | -35.9 |
| 9 | -5.7 | -18.3 | -24.0 | 1.0 | -40.7 | -39.7 | 3.2 | -41.6 | -38.4 |
| average | -5.3 | -29.2 | -34.5 | -14.2 | -27.4 | -41.5 | -3.6 | -36.8 | -40.4 |
| (15%) | (85%) | (100%) | (34%) | (66%) | (100%) | (9%) | (91%) | (100%) | |
†
weakly polar interaction energy
‡
includes the energy of a Pb1-Pb2 H-bond calculated by the rotation method (Supplementary material, Figure 3S).
§
includes the energy of a bifurcated H-bond calculated by a special fragmentation (Supplementary material, Figure 2S).