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Tautomerism of peroxyacetic acid derivatives: a quantum chemical study

✍ Scribed by D. Yu. Zubarev; N. B. Filimonova; E. N. Timokhina; K. V. Bozhenko; N. I. Moiseeva; S. P. Dolin; A. E. Gekhman; I. I. Moiseev

Book ID
106519864
Publisher
Springer
Year
2005
Tongue
English
Weight
426 KB
Volume
54
Category
Article
ISSN
1573-9171

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Quantum-chemical studies of amide–iminol
Quantum-chemical studies of amide–iminol tautomerism for inhibitor of lactate dehydrogenase: Oxamic acid
✍ Ewa D. RaczyΕ„ska; MaΕ‚gorzata Hallmann; Kinga Duczmal πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 462 KB

Amide-iminol tautomerism was studied for oxamic acid (OA) in the gas phase using various quantumchemical methods (HF, MP2, DFT, and G2). All possible twenty tautomers-rotamers, four amide and sixteen iminol forms, were considered for the neutral molecule. At each level of theory, the amidization pro