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A DFT Study on Intramolecular Hydrogen Bonding in 2-Substituted Phenols: Conformations, Enthalpies, and Correlation with Solute Parameters

โœ Scribed by Korth, Hans-Gert; de Heer, Martine I.; Mulder, Peter

Book ID
120395820
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
138 KB
Volume
106
Category
Article
ISSN
1089-5639

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The intramolecular hydrogen bonding in 3-amino 2-iminomethyl acryl aldehyde (AIA) has been studied by ab initio and DFT calculations. All possible conformers of the two tautomeric structures of the respective compound were fully optimized at HF, MP2 and B3LYP levels with 6-311++G โ„โ„ basis set. From