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Acid–base crystalline complexes and the pKa rule
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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Citations
Cited by
Creating Cocrystals: A Review of Pharmaceutical Cocrystal Preparation Routes and Applications
Karimi-Jafari, M., Padrela, L., Walker, G. M., & Croker, D. M. (2018) · Crystal Growth & Design · doi:10.1021/acs.cgd.8b00933 · Cited by 667
A Practical Guide to the Design of Molecular Crystals
Corpinot, M. K., & Bučar, D.-K. (2019) · Crystal Growth & Design · doi:10.1021/acs.cgd.8b00972 · Cited by 348
Salts of therapeutic agents: chemical, physicochemical, and biological considerations
Gupta, D., Bhatia, D., Dave, V., Sutariya, V., & Varghese Gupta, S. (2018) · Molecules · doi:10.3390/molecules23071719 · Cited by 267
Metadata
- Authors
- Cruz-Cabeza, A. J.
- Venue
- CrystEngComm
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2012
- Volume
- 14
- Issue
- 20
- Pages
- 6362
- ISSN
- 1466-8033 (ISSN-L)
- OpenAlex
- W2135824076
- Cited by
- 673
- References
- 0
- FWCI
- 10.36
- Type
- journal article
- Language
- en
- Open access
- closed
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