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Energetics and Structural Properties, in the Gas Phase, of trans -Hydroxycinnamic Acids

✍ Scribed by Dávalos, Juan Z.; Herrero, Rebeca; Chana, Antonio; Guerrero, Andrés; Jiménez, Pilar; Santiuste, José María


Book ID
120427407
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
908 KB
Volume
116
Category
Article
ISSN
1089-5639

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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