Acid-base crystalline complexes and the pK(a) rule
| Authors |
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| Publication date |
2012
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| Journal |
CrystEngComm
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| Volume | Issue number |
14 | 20
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| Pages (from-to) |
6362-6365
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| Organisations |
-
Faculty of Science (FNWI) - Van 't Hoff Institute for Molecular Sciences (HIMS)
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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.
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| Document type |
Article
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| Language |
English
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| Published at |
https://doi.org/10.1039/c2ce26055g
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