Affiliation:
1. 1Institute of Chemistry and Chemical Technology of the Siberian Branch of the RAS, Krasnoyarsk, Russian Federation
2. 2Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk, Russian Federation
Abstract
AbstractThis article deals with spectrophotometric and ab initio studies of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4Hpyrano[2,3-d]pyrimidin-4-one (HDEAC). Acid-base properties for I = 0.25 and in a strongly acidic solution of HCl (I → 0) were investigated. The obtained value of pKa (5.79±0.02) and -pKH (1.68±0.03) show that this compound is a weaker acid than thiobarbituric acid. For interpretation of the spectrophotometric data the ab initio methods with density functional theory at level PBE0/cc-pVDZ/SMD were used. The most energetically favorable structures for neutral and cationic forms of HDEAC were proposed.
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