β-环糊精包合物的量子化学计算

Quantum Chemistry Calculation on Some β-Cyclodextrin Inclusion Compounds

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。

Ab inito calculation on some β-CD inclusion compounds was carried out with DFT method. The calculation results showed that the stability of inclusion compounds depends on the non-bond interaction between guest molecules and host molecules and relates to the dimensionsal fitting between the guest and host molecules and the ability of forming H-bonds. There are no charges transfer inside β-CD inclusion compounds.