Issue 12, 2014

The intrinsic view of ionization equilibria of polyprotic molecules

Abstract

The intrinsic approach describing microscopic ionization equilibria is presented. This description massively reduces the number of parameters needed to characterize microequilibria. Particularly, by exploring molecular symmetries and group transferability, this approach is capable of resolving such equilibria even for rather complex molecules. Intrinsic constants are assigned to each ionizable group and interactions between these sites are introduced. These interactions involve pairs or triplets of sites. The strength of these interactions decreases rapidly with the distance between the sites. Once these parameters are known, one can obtain macroconstants, microconstants, microstate mole fractions, and overall or site-specific titration curves. These quantities provide insight into the protonation of the molecules in question. The knowledge of such properties is relevant for a wide range of phenomena, including receptor–ligand interactions, action of drugs, or geochemical processes.

Graphical abstract: The intrinsic view of ionization equilibria of polyprotic molecules

Article information

Article type
Focus
Submitted
24 Apr 2014
Accepted
17 Jul 2014
First published
17 Jul 2014
This article is Open Access
Creative Commons BY license

New J. Chem., 2014,38, 5679-5685

Author version available

The intrinsic view of ionization equilibria of polyprotic molecules

M. Borkovec, G. J. M. Koper and B. Spiess, New J. Chem., 2014, 38, 5679 DOI: 10.1039/C4NJ00655K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements