Acid–Base, Complexing and Spectral Properties of Thiobarbituric Acid and Its 1,3-Derivatives in Aqueous Solutions: Spectrophotometric and Quantum Chemical Approach

Lutoshkin, Maxim A.; Петров, А. И.; Головнев, Н. Н.

doi:10.1007/s10953-016-0525-3

Cited by 6 publications

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“…In aqueous solution the stepwise acidity constants are pKa1 = 1.51, pKa2 = 4.48 for the BipyH2 2+ , and pKa1 = 1.92, pKa2 = 5.01 for the PhenH2 2+ (30 ºC, 0.1M KNO3) [31]. The acidity constant is pKa1 = 2.78 for HDetba (25 ºC, 0.25M KCl) [32]. The HDetba speciation (Fig.…”

Section: Theoretical Considerationmentioning

confidence: 99%

Novel 1,3-diethyl-2-thiobarbiturates of 2,2′-bipyridine and 1,10-phenanthroline: Synthesis, crystal structure and thermal stability

Головнев

Мolokeev

Sterkhova

et al. 2018

Journal of Molecular Structure

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The co-crystallization of 1,3-diethyl-2-thiobarbituric acid (HDetba) with 2,2'-bipyridine (Bipy) and 1,10-phenanthroline (Phen) in aqueous medium are prepared a salt co-crystal, BipyH(Detba)(HDetba) (1), and the salt, PhenH(Detba)•H2O (2). The compounds have been characterized by single-crystal and powder X-ray diffraction, and TG-DSC. The nitrogen atoms of BipyH + adopt an cis conformation with the N-CC -N torsion angle is −17.3(1)º. There are six intermolecular hydrogen bonds O-H•••O, N-H•••O, C-H•••O and C-H•••S in (1) which form 2D plane network. The Detbaion and HDetba molecule form pair by means of hydrogen bonds. The Detba  anions in (2) do not form dimers, they are connected by N-H•••O, C-H•••S and C-H•••O hydrogen bonds only with PhenH + cations and water molecules which form 3D net. The different ππ interactions between the rings are found in the (1)-(2). The compounds are characterized by powder XRD, TG-DSC.

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Section: Theoretical Considerationmentioning

confidence: 99%

Novel 1,3-diethyl-2-thiobarbiturates of 2,2′-bipyridine and 1,10-phenanthroline: Synthesis, crystal structure and thermal stability

Головнев

Мolokeev

Sterkhova

et al. 2018

Journal of Molecular Structure

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“…1) in a solid state and in an aqueous solution under standard conditions. [16][17][18] In the solid state, anhydrous H 2 BA also exists in the 4 polymorphs and a dihydrate form, 1,19 while 6 polymorphs and one monohydrate are known for H 2 TBA. 19,20 The acidic properties of H 2 BA (pK a1 = 3.69, pK a2 = 11.90) and H 2 TBA (pK a1 = 2.30, pK a2 = 10.55) are caused by hydrogen atoms of hydroxyl -OH (due to the possible enolization of the carbonyl group {CQO) and imide {NH groups (see keto-enol equilibrium, positions 1 and 6).…”

Section: Introductionmentioning

confidence: 99%