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

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

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

CrystEngComm, 2012,14, 6362-6365

Permissions

Request permissions

Acid–base crystalline complexes and the pKa rule

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements