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A Density Functional Theory Study on the Intramolecular Proton Transfer in the Enzyme Carbonic Anhydrase

โœ Scribed by Chen, Hui; Li, Shuhua; Jiang, Yuansheng


Book ID
127310169
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
272 KB
Volume
107
Category
Article
ISSN
1089-5639

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Effect of fluorine substitution on the p
โœ Fabio Pichierri ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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