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Molecular acidity: A quantitative conceptual density functional theory description

✍ Scribed by Liu, Shubin; Schauer, Cynthia K.; Pedersen, Lee G.


Book ID
120439407
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
690 KB
Volume
131
Category
Article
ISSN
0021-9606

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Gas-phase acidity of D-glucose. A densit
✍ Jean-Yves Salpin; Jeanine Tortajada πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 758 KB

## Abstract The gas‐phase acidity of D‐glucopyranose was studied by means of B3LYP calculations combined with 6–31G(d,p) or 6–31+G(d,p) standard basis sets. For each anomer, deprotonation of the various primary and secondary hydroxyl groups was considered. As in solution, the anomeric hydroxyl is f