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以二甲醚模拟四氢呋喃在乙硼烷分解过程中的作用.B3LYP/6-31G~(?)的计算结果发现,乙硼烷的分解是一个两步过程,每一步中均有一个醚分子与一个硼原子形成硼氧配位键,且只有一个氢桥键断裂.第一步反应的活化能为42.30kJ·mol~(-1),第二步的为4.33kJ·mol~(-1).当考虑溶剂效应时,第一步的活化能更降低为28.03kJ·mol(-1).
Dimethyl ether simulates the role of tetrahydrofuran in the decomposition of diborane.B3LYP / 6-31G ~ (?) Calculated results show that the decomposition of diborane is a two-step process, each step has an ether molecule and One boron atom forms a coordination bond of boron and oxygen, and only one hydrogen bond is cleaved. The activation energy of the first reaction is 42.30kJ · mol -1 and the second is 4.33kJ · mol -1, When the solvent effect is considered, the activation energy of the first step is reduced to 28.03 kJ · mol (-1).