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利用ONIOM(B3LYP/6-31G*:PM3)理论方法模拟了β-环糊精包合反式白藜芦醇(trans-Resveratrol)的过程,首先分别以β-环糊精和反式白藜芦醇为单体,然后通过穿越和旋转两个包合过程探讨了反式白藜芦醇从β-环糊精大小口径穿越的稳定程度,反式白藜芦醇和β-环糊精形成包合物的驱动力,促进包合物稳定性的影响因素,以及在气态环境中β-环糊精与反式白藜芦醇形成包合物的驱动过程的类型。研究结果表明:β-环糊精可以包合反式白藜芦醇且反式白藜芦醇容易从β-环糊精的小口径进入形成稳定的包合物,电荷转移和偶极之间的相互作用是形成包合物的主要驱动力,氢键促进了包合物的稳定性,而且在298.15 K和1 atm的气态环境条件下,形成包合物的过程是焓驱动过程。
The process of inclusion of trans-resveratrol in β-cyclodextrin was simulated by the theoretical method of ONIOM (B3LYP / 6-31G *: PM3). Firstly, β-cyclodextrin and trans-Resveratrol Resol as a monomer, and then through the process of crossing and rotating two inclusion process to explore trans-resveratrol from β-cyclodextrin size caliber crossing stability, trans-resveratrol and β-cyclodextrin formation of a package The driving force of the compound, the factors that promote the stability of the inclusion complex, and the type of driving process of inclusion complex between β-cyclodextrin and trans-resveratrol in a gaseous environment. The results show that β-cyclodextrin can be coated with trans-resveratrol and trans-resveratrol can easily enter into the stable inclusion complex through the small diameter of β-cyclodextrin, and charge transfer and dipole Is the main driving force for the formation of the inclusion complex. The hydrogen bonding promotes the stability of the inclusion complex, and the formation of the inclusion complex is an enthalpy-driven process under the gaseous environment of 298.15 K and 1 atm.