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Issue 20, 2012
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Acid–base crystalline complexes and the pKa rule

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Abstract

Differences in the predicted aqueous pKa values (ΔpKa) have been calculated for 6465 crystalline complexes containing ionised and non-ionised acid–base pairs in the Cambridge Structural Database. A linear relationship between ΔpKa and the probability of proton transfer between acid–base pairs has been derived for crystalline complexes with ΔpKa between −1 and 4. The pKa rule is validated and quantitated.

Graphical abstract: Acid–base crystalline complexes and the pKa rule

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Article information


Submitted
03 Jul 2012
Accepted
26 Jul 2012
First published
10 Aug 2012

CrystEngComm, 2012,14, 6362-6365
Article type
Communication

Acid–base crystalline complexes and the pKa rule

A. J. Cruz-Cabeza, CrystEngComm, 2012, 14, 6362
DOI: 10.1039/C2CE26055G

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