Acid-base crystalline complexes and the pK(a) rule
| Authors |
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|---|---|
| Publication date | 2012 |
| Journal | CrystEngComm |
| Volume | Issue number | 14 | 20 |
| Pages (from-to) | 6362-6365 |
| Organisations |
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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. |
| Document type | Article |
| Language | English |
| Published at |
https://doi.org/10.1039/c2ce26055g
(Final published version)
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