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 in:Physical chemistry chemical physics : PCCP 2020-01, Vol.22 (45), p.26614-26626
Main Authors: Takahashi, Satoshi, Tateishi, Tomoki, Sasaki, Yuya, Sato, Hirofumi, Hiraoka, Shuichi
Format: Article
Language:English
Subjects:
Chemical reactions
Mass spectra
NMR
Nuclear magnetic resonance
Numerical analysis
Parameters
Rate constants
Self-assembly
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creator Takahashi, Satoshi
Tateishi, Tomoki
Sasaki, Yuya
Sato, Hirofumi
Hiraoka, Shuichi
description 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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source Royal Society of Chemistry
subjects Chemical reactions
Mass spectra
NMR
Nuclear magnetic resonance
Numerical analysis
Parameters
Rate constants
Self-assembly
title 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
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