Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo, 153-8902, Japan.
Phys Chem Chem Phys. 2020 Nov 25;22(45):26614-26626. doi: 10.1039/d0cp04623j.
Numerical analysis of self-assembly process (NASAP) was performed for a [Pd3L6]6+ double-walled triangle (DWT) complex. With a chemical reaction network and a parameter set of the reaction rate constants obtained from a numerical search in an eighteen-dimensional parameter space to obtain a good fit to the data from the experimental counterpart (quantitative analysis of self-assembly process, QASAP), a refined calculation resulted in a detailed time evolution of each molecular species. Analysis based on those clues revealed dominant self-assembly pathways and a balance between inter- and intramolecular reactions, and enabled prediction of the reaction outcomes depending on the initial stoichiometric ratio under kinetic control.
对 [Pd3L6]6+ 双壁三角形（DWT）配合物的自组装过程（NASAP）进行了数值分析。通过在十八维参数空间中进行数值搜索，获得了化学反应网络和反应速率常数的参数集，以获得与实验对应物（自组装过程的定量分析，QASAP）数据的良好拟合，经过精细计算得到了每个分子物种的详细时间演化。基于这些线索的分析揭示了主要的自组装途径和分子间与分子内反应之间的平衡，并能够根据动力学控制下的初始化学计量比预测反应结果。
