结果表明，决定该反应区域选择性的主要因素不是反应的活化能，而是氢键复合物间的能量差异。
The calculated results show that the regioselectivity of this reaction doesn't result from the energy barriers of relate reactions but the energy gap of the H-bond complexes.
H-O氢键的形成使复合物中水分子H-O键对称伸缩振动频率减小（红移）。
The H-O symmetric stretching modes of water in complexes are red-shifted relative to that of the monomer water.
一个重要的因素就是处于分子反应器中间部分的16个氢键极大地降低了整个主客体分子复合物的能量。
An important factor is that numerous, stable hydrogen bonds (16 hydrogen bonds) at the center of the capsule largely decrease the total energy of the host-guest complex.
一个重要的因素就是处于分子反应器中间部分的16个氢键极大地降低了整个主客体分子复合物的能量。
An important factor is that numerous, stable hydrogen bonds (16 hydrogen bonds) at the center of the capsule largely decrease the total energy of the host-guest complex.
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