| Autor: |
Penner, Glenn H., Daleman, Stephen I., Custodio, Angela R. |
| Zdroj: |
Canadian Journal of Chemistry; September 1992, Vol. 70 Issue: 9 p2420-2423, 4p |
| Abstrakt: |
The 11B, 10B, and 14N spin–lattice relaxation times (T1) for aqueous solutions of BH3NH3were measured by NMR spectroscopy. The results of this investigation are consistent with the nuclear quadrupolar coupling constants reported in previous nuclear quadrupolar resonance and microwave studies. The activation energy associated with rotational reorientation of BH3NH3in aqueous solution is 11.7 ± 0.6 kJ/mol. Electric field gradients were calculated at various levels of abinitiomolecular orbital theory, in order to obtain theoretical 14N and 11B quadrupolar coupling constants. At the highest level of calculation (CI(SD)/6-31G**//MP2/6-31G**), these are in agreement with recently reported microwave results but not with previously reported NQR experiments. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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