The role of solvent and of species generated in situ on the kinetic acceleration of aminoborane oligomerization

Malakar T.; Roy L.; Paul A.

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The role of solvent and of species generated in situ on the kinetic acceleration of aminoborane oligomerization

机译：溶剂和原位产生的物种对氨基硼烷低聚反应动力学加速的作用

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The unexpected role of nucleophilic assistance of solvents and intermediates generated in situ in catalyzing NH_2BH_2 oligomerization is revealed in a computational study. The rate-determining free-energy barrier E_A that is due to solvent participation for conversion of NH_2BH_2 to cyclotriborazane (NH _2BH_2)_3 is only 12.7 kcal mol~(-1), whereas without nucleophilic assistance it is as high as 29.0 kcal mol ~(-1) in THF (see figure).

机译：计算研究揭示了亲核辅助溶剂和原位生成的中间体在催化NH_2BH_2齐聚中的出乎意料的作用。由溶剂参与将NH_2BH_2转化为环三硼氮烷（NH _2BH_2）_3的速率决定自由能垒E_A仅为12.7 kcal mol〜（-1），而在没有亲核助剂的情况下，则高达29.0 kcal mol〜（-1）在THF中的溶液（见图）。

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《Chemistry: A European journal》 |2013年第19期|共6页
作者
Malakar T.; Roy L.; Paul A.;
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正文语种 eng
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aminoboranes; density functional calculations; hydrogen storage; nucleophilic assistance; oligomerization;

机译：氨基硼烷;密度泛函计算;储氢;亲核助剂;低聚;

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The role of solvent and of species generated in situ on the kinetic acceleration of aminoborane oligomerization

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