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本文用密度泛函理论(DFT)和PM3方法研究了1-甲基环丙烯(1-MCP)与α-环糊精(α-CD)包合物形成机理。用B3LYP/6-31G*法优化了α-CD和1-MCP的几何结构,并用PM3方法优化了所有包合物的初始几何结构,结果得到了1-MCP从2个不同端口进入α-CD形成包合物的2个能量最低的结构。在B3LYP/6-31G*水平对这2个能量最低结构的能量、氢键相互作用、Mulliken电荷转移、前线分子轨道进行了分析。结果表明,1-MCP从大口端进入α-CD空腔能量更低。最后,用B3LYP/6-31G*法计算了包合物的红外光谱。
In this paper, the formation mechanism of 1-MCP and α-cyclodextrin (α-CD) inclusion complex was studied by density functional theory (DFT) and PM3 method. The geometry of α-CD and 1-MCP was optimized using the B3LYP / 6-31G * method and the initial geometry of all clathrates was optimized using the PM3 method. The result was 1-MCP entering α-CD from 2 different ports The two lowest energy structures that form inclusions. At the B3LYP / 6-31G * level, the energies of these two lowest energy structures, hydrogen bonding interactions, Mulliken charge transfer, and frontier molecular orbitals were analyzed. The results show that 1-MCP enters the α-CD cavity from the larger end with lower energy. Finally, the B3LYP / 6-31G * method was used to calculate the infrared spectrum of the inclusion compound.