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- W2018653709 abstract "Abstract The molecular dynamics of solid (CH 3 ) 3 NBH 3 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 -CH 3 , -N(CH 3 ) 3 and -BH 3 rotation, respectively. Analysis of the temperature depen dence of the spin-lattice relaxation times, T 1 , 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 T 1 analyses) for -N(CH 3 ) 3 and -BH 3 rotation indicate that the two motions are correlated in solid (CH 3 ) 3 NBH 3 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-BH 3 rotation, obtained from ab initio molecular orbital calculations at the MP2/6-31G* level." @default.
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- W2018653709 date "1995-01-01" @default.
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- W2018653709 title "Molecular Dynamics in the Solid Trimethylamine-Borane Complex: A Deuterium NMR Study" @default.
- W2018653709 doi "https://doi.org/10.1515/zna-1995-0111" @default.
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