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Effects of Alkyl-Group Substitution on the Proton-Transfer Barriers in Ammonium and Hydroxylammonium Nitrate Salts †

✍ Scribed by Alavi, Saman; Thompson, Donald L.


Book ID
121217226
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
301 KB
Volume
108
Category
Article
ISSN
1089-5639

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Effect of fluorine substitution on the p
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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