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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Reaction of Boron with Methanol and the Decomposition Paths of the Reaction Products
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Theoretical Study of the Reaction of Boron with Methanol and the Decomposition Paths of the Reaction Products

机译：硼与甲醇反应的理论研究及反应产物的分解途径

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Gaussian-2 molecular orbital calculations predict that the insertions of boron into the CH, OH and CO bonds of methanol to form CH_2(BH)OH, CH_3OBH, and CH_3BOH are exothermic by 56.3, 92.8, and 115.9 kcal mol~(-1), respectively. The dissociation of CH_3OBH into CH_3 and HBO has a low activation energy of 17.6 kcal mol~(-1). Although the loss of a methyl hydrogen from CH_3BOH has a moderate barrier (53.5 kcal mol~(-1)), the elimination of its hydroxyl hydrogen to yield CH_3BO has only a very low endothermicity (4.8 kcal mol~(-1)). CH_3BO may eventually yield the final product CH_2BO observed either by dehydrogenation with a high endothermicity of 100.2 kcal mol~(-1) or by 1,3-H shift to CH_2BOH with a high barrier of 91.7 kcal mol~(-1) and subsequent dehydrogenation. Hence, these two paths via which CH_2BO is formed are, energywise, almost equally probable.
机译：高斯2分子轨道计算预测，硼插入甲醇的CH，OH和CO键中形成CH_2（BH）OH，CH_3OBH和CH_3BOH的放热量为56.3、92.8和115.9 kcal mol〜（-1）。 ， 分别。 CH_3OBH分解为CH_3和HBO具有较低的活化能，为17.6 kcal mol〜（-1）。尽管CH_3BOH中的甲基氢损失具有适度的势垒（53.5 kcal mol〜（-1）），但是消除其羟基氢以生成CH_3BO的吸热度却非常低（4.8 kcal mol〜（-1））。 CH_3BO可能最终产生最终产物CH_2BO，通过脱氢以100.2 kcal mol〜（-1）的高吸热性或通过1,3-H向CH_2BOH的迁移以91.7 kcal mol〜（-1）的高势垒和随后观察到脱氢。因此，从能量角度来看，形成CH_2BO的两条路径几乎都是相同的。

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