科研之友
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摘要
The dynamic mechanisms involved in the dehydrogenation of ammonia borane are investigated using quasi-classical trajectory simulations. The effects of solvent and nuclear motion yield qualitatively different results compared to simulations where these considerations are neglected. Not only are rate-limited barriers substantially different from the gas to solvent phase, trajectories leading from transition states branch to different products depending on the presence or lack of solvent. In addition the formation of the diammoniate of diborane is shown to be noncompetitive in the gas phase due to the presence of lower-barrier dehydrogenation pathway. The first comparative analysis of the pathways leading to the thermolysis of ammonia-borane is presented herein.
- 出版日期2011-2-17
