Optical, electrical, thermal and kinetic studies for some pyrimidine ligands and their complexes

Emara, R.; Masoud, Mamdouh S.; Abboudy, S.

doi:10.1016/j.jnoncrysol.2022.121873

Cited by 1 publication

(2 citation statements)

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“…Since TBA can form different tautomers [12,15,49], we evaluated through quantum chemical calculations the Gibbs free energies of all possible tautomeric forms in the gas phase and aqueous solution (Figure 2a,c). Solvation reduces the relative Gibbs energy of formation.…”

Section: Resultsmentioning

confidence: 99%

“…TBA is well known as one of the reagents used for determining lipid peroxidation [6]. The presence of an acidic proton in the C5 position in its structure makes it a convenient substrate for various modifications, including amination [7] and makes it possible to form complexes with metals [15,16], and the presence of carboxyl and amine groups allows the formation of intermolecular hydrogen bonds, which could be utilized to create multimodal supramolecular polymers with desired properties [17,18] and control crystallization [19]. Another important property of TBA is the presence of many tautomeric forms [12,20,21].…”

Section: Introductionmentioning

confidence: 99%

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Supramolecular Assemblies of Melamine-2-Thiobarbiturate and Melamine-Barbiturate-2-Thiobarbiturate: Experimental and Theoretical Studies

Moskalenko,

Shilovskikh,

Nesterov

et al. 2023

Crystals

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In this work, we considered the formation of supramolecular assemblies of melamine-thiobarbiturate and melamine-barbiturate-thiobarbiturate. It is known that thiobarbituric acid can form many tautomers, as well as different motifs due to the change of C2=O to C2=S hydrogen bonds. We formed the crystal. The resulting crystals were studied with scanning electron microscopy (SEM), optical fluorescence microscopy, single crystal and powder (PXRD) X-ray diffraction analyses, and solid state nuclear magnetic resonance (ss NMR). These systems were theoretically studied using density functional theory (DFT) and classical molecular dynamics (MD) simulations. Interestingly, just as in the case of melamine barbiturate, during the crystallization process, hydrogen from the C5 moiety of thiobarbituric acid migrates to the melamine molecule. In addition, the resulting melamine thiobarbiturate crystals exhibit fluorescence behavior in the red region (~565–605 nm), while the melamine barbiturate crystals are fluorescent in the green region (512–542 nm).

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Section: Resultsmentioning

confidence: 99%