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用量子化学从头计算法对6种β-环糊精包合物进行了计算,结果表明,包合物的稳定性来自于主客体分子间的非键相互作用,环糊精包合物主客体之间无电荷转移迹象,包合物的稳定性与客体的尺寸和氢键生成能力有关。
Quantitative chemical ab initio calculations of 6 β-cyclodextrin inclusion complexes show that the stability of the inclusion complex is due to the non-bonding interactions between guest and guest molecules. The cyclodextrin inclusion complex There is no charge transfer between the signs of inclusion stability and the size of the guest and hydrogen bond generating ability.