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采用ONIOM(B3LYP/6-31G*:PM3)方法模拟研究了修饰的β-环糊精(β-CD)与反式白藜芦醇(trans-resveratrol,TR)的包合过程。研究发现:(1)穿越和旋转两个模式的结合才能得到修饰的β-环糊精和TR最稳定的包合物;(2)偶极作用和电荷转移是β-环糊精与TR形成包合物的主要驱动力;(3)氢键的形成有助于包合物的稳定;(4)在298.15 K和101 kPa的条件下,修饰β-环糊精与TR在气态的环境中形成包合物的过程是焓驱动过程。
The inclusion process of modified β-CD and trans-resveratrol (TR) was studied by ONIOM (B3LYP / 6-31G *: PM3) method. The results showed that: (1) The combination of the two modes of translocation and rotation can get modified β-cyclodextrin and the most stable inclusion complex of TR; (2) Dipolar interaction and charge transfer are the formation of β-cyclodextrin and TR (3) the formation of hydrogen bonding contributes to the stability of the inclusion complex; (4) the modification of β-cyclodextrin and TR in a gaseous environment at 298.15 K and 101 kPa The process of forming inclusions is the enthalpy driving process.