The tautomerism and protonation of 8-azaguanine (azaG) have been studied by means of ab initio methods, both in the gas phase and in aqueous solution. An elimination procedure to choose the most stable tautomeric forms, based on AM1 and HF/6-31G\* energies, has been applied. Tautomers azaG(1,9), aza
โฆ LIBER โฆ
Theoretical Studies on the Conformation of Protonated Dopamine in the Gas Phase and in Aqueous Solution
โ Scribed by Nagy, Peter I.; Alagona, Giuliano; Ghio, Caterina
- Book ID
- 120327401
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 141 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0002-7863
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## Abstract Density functional calculations at the B3LYP/6โ311++G\*\* level have been performed to determine the groundโstate conformational preference for kojic acid, a widely used skinโwhitening, antibrowning, and antibacterial agent. It is found that the gas phase consists almost entirely of the