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Gas-phase thermochemical properties of some tri-substituted phenols: A density functional theory study

✍ Scribed by Miranda, Margarida S.; Esteves da Silva, Joaquim C.G.; Liebman, Joel F.

Book ID
127379708
Publisher
Elsevier Science
Year
2015
Tongue
English
Weight
737 KB
Volume
80
Category
Article
ISSN
0021-9614

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Gas-phase acidity of D-glucose. A densit
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✍ 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