𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Predicting Molecules—More Realism, Please!

✍ Scribed by Roald Hoffmann; Paul von Ragué Schleyer; Henry F. Schaefer III


Book ID
101562808
Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
390 KB
Volume
47
Category
Article
ISSN
0044-8249

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A reliable and efficient first principle
✍ Shuming Zhang 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 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