| | 1 | Author
| GlennH. Penner3, Baiyi Zhaoa, KennethR. Jeffrey0 | Requires cookie* | | | Title
|  | | | | Abstract
| The molecular dynamics of solid (CH3)3NBH3 is investigated by deuterium NMR spectroscopy. Variable temperature lineshape analyses yield activation energies of 27 + 3, 19 + 2, and 12.5 ± 2 kJ/mol for -CH3, -N(CH3)3 and -BH3 rotation, respectively. Analysis of the temperature depen dence of the spin-lattice relaxation times, Tt , gives activation energies of 33 + 3, 15 + 1.5, and 14 + 1.5 kJ/mol, respectively. Direct comparison of rotational exchange rates (from lineshape simu lations) an of rotational correlation times (from Tx analyses) for -N(CH3)3 and -BH3 rotation indicate that the two motions are correlated in solid (CH3)3NBH3 and together constitute a whole molecule reorientation about the N-B bond. This is supported by an internal rotational barrier of 18.0 kJ/mol for-BH3 rotation, obtained from ab initio molecular orbital calculations at the MP2/6-31G* level. | | | |
Reference
| Z. Naturforsch. 50a, 81—89 (1995); received September 22 1994 | | | |
Published
| 1995 | | | |
Keywords
| NMR spectroscopy, Molecular dynamics, NMR relaxation | | | |
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| ZNA-1995-50a-0081 | | | | Volume
| 50 | |
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