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Issue 2, 2007

Predicting speciation in the multi-component equilibrium self-assembly of a metallosupramolecular complex

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Abstract

A practical method to predict the speciation in a multi-component equilibrium self-assembly process has been developed and applied to the formation of the square macrocyclic complex formed from (ethylenediamine)Pd(II) and 4,4′-bipyridyl. The method is based on an additive free energy approach that derives the cumulative formation constants of all 56 species at equilibrium from a set of five pair-wise interactions. Estimates for the required values of the pair-wise interactions were derived from potentiometric titration of (ethylenediamine)Pd(II) and 3-phenylpyridine, and from (diethylenetriamine)Pd(II) and 4,4′-bipyridyl systems. The method calculates the equilibrium speciation as a function of reactant concentrations and pH and produces a map of the range of compositions in which the square complex and competing species are dominant. The predictions of the method closely correlate with available experimental data.

Graphical abstract: Predicting speciation in the multi-component equilibrium self-assembly of a metallosupramolecular complex

Article information


Submitted
21 Sep 2006
Accepted
29 Nov 2006
First published
16 Jan 2007

New J. Chem., 2007,31, 296-304
Article type
Paper

Predicting speciation in the multi-component equilibrium self-assembly of a metallosupramolecular complex

T. M. Fyles and C. C. Tong, New J. Chem., 2007, 31, 296 DOI: 10.1039/B613758J

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