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理论设计了由6位单羟丙基α(β)-环糊精(Cyclodextrin,HPCD)与氧化石墨烯(GrapheneOxide,GO)共价键连接形成的复合主体化合物(GO-HPCD).结合量子化学计算(QM)和分子动力学模拟(MD),系统研究了该复合主体对金刚烷(Adamantane,AD)的超分子包合行为,并与HPCD对AD的包合进行了比较研究.对研究的结果从构型、热力学性质、径向分布函数(RadialDistributionFunction,RDF)等方面进行了全面分析.在气相条件下,B3LYP/6-31G(d,p)计算结果显示,4种主体对金刚烷的相互作用均较弱;HPαCD和GOHPαCD与金刚烷的MD模拟与QM结果一致,而HPβCD和GO-HPβCD能与金刚烷形成稳定的包合物.在水溶剂中,4种主体均能与金刚烷形成包合物,HPβCD和GO-HPβCD与金刚烷的包合物稳定性明显高于HPαCD和GO-HPαCD的包合物.氧化石墨烯片段的引入未改变环糊精与金刚烷的包合本质,但起到了辅助捕获客体分子的作用.
The composite host compound (GO-HPCD) formed by the covalent bonding of 6-position single hydroxypropyl α (β) -cyclodextrin (HPCD) and graphene oxide (GO) (QM) and molecular dynamics simulations (MD), the supramolecular inclusion behavior of Adamantane (AD) was systematically investigated and compared with HPCD for the inclusion of AD. The results were comprehensively analyzed from the aspects of configuration, thermodynamic properties, Radial Distribution Function (RDF), etc. The calculated results of B3LYP / 6-31G (d, p) The interaction between HPαCD and GOHPαCD and adamantane was consistent with that of QM, while HPβCD and GO-HPβCD formed stable inclusion complex with adamantane.In the aqueous solvent, all four kinds of hosts could react with adamantane The formation of the inclusion complex, the inclusion complex of HPβCD and GO-HPβCD with adamantane was significantly higher than that of HPαCD and GO-HPαCD.The introduction of graphene oxide fragment did not change the inclusion nature of cyclodextrin and adamantane , But played a role in assisting the capture of guest molecules.