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Density Functional Study on the Reaction Mechanism of Proton Transfer in 2-Pyridone: Effect of Hydration and Self-Association

✍ Scribed by Fu, Aiping; Li, Hongliang; Du, Dongmei; Zhou, Zhengyu

Book ID
126866380
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
302 KB
Volume
109
Category
Article
ISSN
1089-5639

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Effect of fluorine substitution on the proton transfer barrier in malonaldehyde. A density functional theory study
✍ Fabio Pichierri πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 264 KB

The effect of fluorine substitution on the proton transfer barrier (DE PT ) of malonaldehyde (1) has been investigated with the aid of density functional theory (DFT) calculations carried out at the B3LYP/cc-pVTZ level of theory. The results indicate that fluorine substitution in 1 increases the ene