Theoretical Study of Molecular Structure and Gas-Phase Acidity of Some Biologically Active Sulfonamides
β Scribed by Remko, Milan
- Book ID
- 120256491
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 78 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
Results of ab initio self-consistent-field and density functional theory calculations of the gas-phase structure, acidity (free energy of deprotonation, G 0 ), and aromaticity of tetrathiosquaric acid (3,4-dithiohydroxy-3-cyclobutene-1,2-dithione, H 2 C 4 S 4 ) are reported. The global minimum found
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## Abstract Density functional calculations at the B3LYP/6β311++G\*\* level have been performed to determine the groundβstate conformational preference for kojic acid, a widely used skinβwhitening, antibrowning, and antibacterial agent. It is found that the gas phase consists almost entirely of the