- Acid-base crystalline complexes and the pK(a) rule
- Volume | Issue number
- 14 | 20
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
- 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.
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