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A Reliable and Efficient First Principles-Based Method for Predicting p K a Values. 1. Methodology

โœ Scribed by Zhang, Shuming; Baker, Jon; Pulay, Peter


Book ID
118162941
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
743 KB
Volume
114
Category
Article
ISSN
1089-5639

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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