Issue 20, 2012
From the journal:

CrystEngComm

Acid–base crystalline complexes and the pKa rule

Aurora J. Cruz-Cabeza*ab  

* Corresponding authors

a Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK

b Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
E-mail: aurorajosecruz@gmail.com
Tel: (+31) 20 525 8264

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

DOI
https://doi.org/10.1039/C2CE26055G
Article type
Communication
Submitted
03 7 2012
Accepted
26 7 2012
First published
10 8 2012

CrystEngComm, 2012,14, 6362-6365

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Acid–base crystalline complexes and the pKa rule

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

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