DFTab initiostudy of the keto-enol tautomerism of barbituric acid
β Scribed by V. B. Delchev
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2004
- Tongue
- English
- Weight
- 428 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
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Ab initio calculations at the MP4(SDTQ) level of theory using effective core potentials for Se and Te and all-electron wavefunctions for the other atoms, with inclusion of zero-point energies, predict that the keto tautomers of thioformamide, selenoformamide and telluroformamide are lO-I3 kcal/mol l
## Abstract Acetylthioacetamides exist as different keto and enol isomers in chloroform solutions. The keto form with intramolecular hydrogen bonding between the NH and the carbonyl group is the dominant keto isomer. On the other hand the enol forms with intramolecular hydrogen bonding between the
The main conversions of c~-ketol fatty acids (18:2 and 18:3), accompanying their redox interactions with 2,6dichlorophenolindophenol (DCPIP) and copper(II) acetate, were studied. The highest rates of oxidation with DCPIP were observed in the alkaline water solutions. In the acidic aqueous media or i