Table 3. Experimental and Predicted 11B NMR Chemical Shifts (in ppm) for Selected Boron–Hydrogen Compoundsa.
| δpred. |
||||||
|---|---|---|---|---|---|---|
| Pos.b | Exp.c | 5d | 7e | 5f | 7g | |
| BH3 | δB-1 | 86.0 | 84.22 | 83.16 | 85.34 | 83.20 |
| B2H6 | δB-1,2 | 16.6 | 17.84 | 15.98 | 18.06 | 15.85 |
| B2H7– | δB-1,2 | –24.6 | –24.51 | –23.48 | –24.86 | –23.71 |
| B3H8– | δB-1–3 | –30.4 | –26.99h | –28.16h | 27.37h | 28.40h |
| B4H9– | δ(1)B-1 | –54.5 | –54.41 | –56.46 | –55.16 | –56.77 |
| δ(2)B-2,4 | –10.2 | –11.65 | –12.72 | –11.83 | –12.92 | |
| δ(3)B-3 | 0.8 | 0.06 | –1.41 | 0.05 | –1.58 | |
| B4H10 | δ(1)B-6,7 | –6.9 | –6.85 | –7.51 | –6.97 | –7.70 |
| δ(2)B-12 | –41.8 | –40.18 | –42.75 | –40.74 | –43.03 | |
| B5H9 | δ(1)B-1 | –13.4 | –14.17 | –15.47 | –14.38 | –15.68 |
| δ(2)B-2–5 | –53.1 | –50.65 | –55.75 | –51.35 | –56.06 | |
| B5H11 | δB-1–5 | –55.3 | –51.38 | –53.43 | –52.09 | –53.74 |
| B6H10 | δ(1)B-3–6 | 18.6 | 14.77 | 14.98 | 14.95 | 14.85 |
| δ(2)B-2 | –6.5 | –8.23 | –11.13 | –8.36 | –11.33 | |
| δ(3)B-1 | –51.8 | –48.95 | –51.64 | –49.63 | –51.94 | |
| B6H12 | δ(1)B-1,4 | 22.6 | 22.56 | 20.43 | 22.85 | 20.32 |
| δ(2)B-3,6 | 7.9 | 11.04 | 10.15 | 11.17 | 10.01 | |
| B8H82– | δB-1–8 | –6.8 | –1.55 | –3.60 | –1.59 | –3.78 |
| B9H92– | δ(1)B-3,4,9 | –2.9 | –3.60 | –6.40 | –3.67 | –6.59 |
| δ(2)B-1,2,5–8 | –20.5 | –21.98 | –22.22 | –22.30 | –22.45 | |
| B10H102– | δ(1)B-1,3–8,10 | –30.9 | –28.38 | –28.85 | –28.78 | –29.10 |
| δ(2)B-2,9 | 0.9 | –2.47 | –3.18 | –2.52 | –3.36 | |
| B10H14 | δ(1)B-5,6 | 13.5 | 12.66 | 12.20 | 12.81 | 12.06 |
| δ(2)B-1,10 | 10.7 | 8.18 | 7.62 | 8.27 | 7.47 | |
| δ(3)B-3,4,8,9 | 1.6 | 0.65 | 0.42 | 0.64 | 0.25 | |
| δ(4)B-2,7 | –35.2 | –33.14 | –34.95 | –33.60 | –35.21 | |
| B11H112– | δB-1–11 | –16.9 | –17.10 | –17.63 | –17.35 | –17.85 |
| B12H122– | δB-1–12 | –15.6 | –13.82 | –14.62 | –14.03 | –14.83 |
a
All of the NMR calculations were conducted in vacuo.
b
Positions for the boron of interest, more details can be seen in Table S6 in Supporting Information.
d
The predicted chemical shifts via the linear regression model by method 5 (the SMD set).
e
The predicted chemical shifts via the linear regression model by method 7 (the SMD set).
f
The predicted chemical shifts via the linear regression model by method 5 (the CPCM set).
g
The predicted chemical shifts via the linear regression model by method 7 (the CPCM set).
h
For B3H8–, our calculations predicted two different chemical shifts for boron atoms, and the averaged value was used to compare with the experimental value.