articleCrystEngCommJan 1, 2012Closed access

Acid–base crystalline complexes and the pKa rule

AJAurora J. Cruz‐Cabeza

University of Amsterdam · Cambridge Crystallographic Data Centre

Indexed incrossref

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.

Citation impact

655
total citations
FWCI
7.92
Percentile
100%
References
19
Citations per year

Authors

1

Topics & keywords

Topics
Keywords
  • Base (topology)
  • Aqueous solution
  • Proton
  • Chemistry
  • Transfer (computing)
  • Crystallography
  • Physical chemistry
  • Physics
UN Sustainable Development Goals
  • Clean water and sanitation
No related works found for this paper.

Funding