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Open Access Resolution of Microscopic Protonation Mechanisms in Polyprotic Molecules

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Microscopic ionization equilibria can be fully resolved by means of a novel site-binding model, which is based on a cluster expansion technique borrowed from statistical mechanics. This model permits a parameterization of the problem, and offers substantial advantages over the commonly used microscopic equilibrium constants. While the number of microconstants grows very rapidly with the size of the molecules, the necessary number of parameters of the site-binding model remain small, and one can even obtain common sets of such parameters within a homologous series of molecules. Based on this approach, two methods to obtain such microconstants are discussed, namely based on NMR titration data, and on the analysis of potentiometric titrations within a homologous series.

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Keywords: ACIDITY CONSTANTS; MACROCONSTANTS; MICROCONSTANTS; NMR; POTENTIOMETRIC TITRATION

Document Type: Research Article

Publication date: 01 December 2002

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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