Crystal structure of diethylammonium 5-((4-fluorophenyl)(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate, C23H30FN5O6

Barakat, Assem; Ghabbour, Hazem A.; Al‐Majid, Abdullah Mohammed; Ashry, El Sayed H. El; Warad, Ismail; Fun, Hoong‐Kun

doi:10.1515/ncrs-2015-0169

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2016

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“…In continuation of our research program [11][12][13][14][15][16][17], we synthesized two new compounds from the reaction of barbituric acid derivatives and di-substituted benzaldehyde. Their 3D chemical structures were investigated by X-ray diffraction and computational studies.…”

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confidence: 99%

Molecular Structure, Spectroscopic and DFT Computational Studies of Arylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

et al. 2016

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Reaction of barbituric acid derivatives and di-substituted benzaldehyde in water afforded arylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione derivatives (1 and 2). The one step reaction proceeded efficiently, smoothly, and in excellent yield. The arylidene compounds were characterized by spectrophotometric tools plus X-ray single crystal diffraction technique. Quantum chemical calculations were performed using the DFT/B3LYP method to optimize the structure of the two isomers (1 and 2) in the gas phase. The optimized structures were found to agree well with the experimental X-ray structure data. The highest occupied (HOMO) and lowest unoccupied (LUMO) frontier molecular orbitals analyses were performed and the atomic charges were calculated using natural populationanalysis.

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