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[2]-轮烷是由大环与分子链组成的两组分超分子体系,计算评估大环和链之间的结合强度,对于理解超分子识别和超分子体系可控设计尤为重要.本文借鉴计算机图像处理技术,通过全局阈值分割方法将大环和链的静电势图像分成两个片段,两者的静电势差值近似为[2]-轮烷体系的结合能.该计算方法可以直观简便地预测超分子体系的结合能.基于静电势的图像阈值分割方法计算的结合能定性符合实验测定的结合常数和密度泛函理论(DFT)计算的结合能.对于不同分子链和大环分子组成的多种[2]-轮烷体系的对比研究表明,大环与链的结合强度与结合位点的给质子能力、形成氢键的数目、大环的尺寸以及大环与链之间?-?堆积作用相关.
[2] - Rotamane is a two-component supramolecular system composed of macrocyclic and molecular chains, which is especially important for understanding the controllability of supramolecular recognition and supramolecular systems. Drawing on the computer image processing technology, the electrostatic potential image of the macrocyclic ring and the chain is divided into two segments by the method of global thresholding, the difference of the electrostatic potential between them is approximately the binding energy of [2] - rotaxane system. To predict the binding energy of the supramolecular system.The binding energies calculated by the image threshold segmentation method based on the electrostatic potential are in accordance with the experimentally determined binding constants and the binding energies calculated by the density functional theory (DFT) .For different molecular chains and macrocyclic molecules A comparative study of various [2] - rotaxane systems showed that the bond strength of the macrocycle to the tether and the proton donor capacity of the binding site, the number of hydrogen bonds formed, the size of the macrocycle, The role of accumulation related.