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• W2000441711 abstract "This paper reports an experimental and computational thermochemical study on 5,5-dimethylbarbituric acid and the solid-phase structure of the compound. The value of the standard (p° = 0.1 MPa) molar enthalpy of formation in the gas phase at T = 298.15 K has been determined. The energy of combustion was measured by static bomb combustion calorimetry, and from the result obtained, the standard molar enthalpy of formation in the crystalline state at T = 298.15 K was calculated as −(706.4 ± 2.2) kJ·mol−1. The enthalpy of sublimation was determined using a transference (transpiration) method in a saturated NB2 stream, and a value of the enthalpy of sublimation at T = 298.15 K was derived as (115.8 ± 0.5) kJ·mol−1. From these results a value of −(590.6 ± 2.3) kJ·mol−1 for the gas-phase enthalpy of formation at T = 298.15 K was determined. Theoretical calculations at the G3 level were performed, and a study on molecular and electronic structure of the compound has been carried out. Calculated enthalpies of formation are in reasonable agreement with the experimental value. 5,5-Dimethylbarbituric acid was characterized by single crystal X-ray diffraction analysis. In the crystal structure, N−H···O═C hydrogen bonds lead to the formation of ribbons connected further by weak C−H···O═C hydrogen bonds into a three-dimensional network. The molecular and supramolecular structures observed in the solid state were also investigated in the gas phase by DFT calculations." @default.
• W2000441711 created "2016-06-24" @default.
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• W2000441711 date "2010-02-24" @default.
• W2000441711 modified "2023-10-16" @default.
• W2000441711 title "Experimental and Computational Thermochemical Study and Solid-Phase Structure of 5,5-Dimethylbarbituric Acid" @default.
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• W2000441711 doi "https://doi.org/10.1021/jp910778j" @default.
• W2000441711 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20180529" @default.
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