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A reliable and efficient first principles-based method for predicting pKa values. 4. organic bases

โœ Scribed by Shuming Zhang


Book ID
115558594
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
468 KB
Volume
33
Category
Article
ISSN
0192-8651

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A reliable and efficient first principle
โœ Shuming Zhang ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 523 KB

A popular method for predicting pK a values for organic molecules in aqueous solution is to establish empirical linear least-squares fits between calculated deprotonation energies and known experimental pK a values. In virtually all such calculations, the empirically observed slope of the pK a vs. D