Towards kinetic control of coordination self-assembly: a case study of a Pd3L6 double-walled triangle to predict the outcomes by a reaction network model

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...

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Published inPhysical chemistry chemical physics : PCCP Vol. 22; no. 45; pp. 26614 - 26626
Main Authors Takahashi, Satoshi, Tateishi, Tomoki, Sasaki, Yuya, Sato, Hirofumi, Hiraoka, Shuichi
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 01.01.2020
Subjects
Chemical reactions
Mass spectra
NMR
Nuclear magnetic resonance
Numerical analysis
Parameters
Rate constants
Self-assembly
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Summary: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.
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content type line 23
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp04623j