Table 2. Comparison between the calculated and the experimental unit-cell parameters of dimeric and trimeric dimethylaminoborane, obtained in DFT calculations.
The errors of the extrapolated values are obtained from the fit of the unit-cell parameters against the temperature [cell choice is the same as that used by Jaska et al. (2001 ▸)].
| Experiment | |||||
|---|---|---|---|---|---|
| 0 K | At 100 K | At 298 K | PBE-D2 | PBE-TS | |
| Dimer | |||||
| a (Å) | 5.72 (5) | 5.8330 (7) | 6.3460 (5) | 5.740 | 5.695 |
| b (Å) | 5.93 (1) | 6.029 (1) | 6.236 (1) | 5.688 | 5.844 |
| c (Å) | 6.207 (5) | 6.240 (1) | 6.2784 (3) | 5.970 | 6.118 |
| α (°) | 81.0 (5) | 80.372 (8) | 81.25 (5) | 81.41 | 81.03 |
| β (°) | 82.4 (8) | 81.533 (1) | 85.57 (5) | 81.65 | 82.56 |
| γ (°) | 67.6 (1) | 65.942 (8) | 60.68 (2) | 66.69 | 66.07 |
| At 298 K | PBE-D2 | PBE-TS | |||
| Trimer | |||||
| a (Å) | 11.2 | 10.737 | 11.037 | ||
| b (Å) | 13.17 | 12.987 | 13.073 | ||
| c (Å) | 8.07 | 7.672 | 7.731 | ||
| Total energy difference p.f.u. (kJ mol−1) | −6.4 | −0.6 | |||
| Dispersion energy difference p.f.u. (kJ mol−1) | +4.3 | +4.3 | |||