Towards kinetic control of coordination self-assembly: a case study of a Pd 3 L 6 double-walled triangle to predict the outcomes by a reaction network model

Numerical analysis of self-assembly process (NASAP) was performed for a [Pd 3 L 6 ] 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.