BAAKLINI, Grace; SCHINDLER, Manon; YUAN, Lina; JORES, Clément; SANSELME, Morgane; COUVRAT, Nicolas; CLEVERS, Simon; NÉGRIER, Philippe; MONDIEIG, Denise; DUPRAY, Valérie; CARTIGNY, Yohann; GBABODE, Gabin; COQUEREL, Gerard

doi:10.3390/molecules28207061

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BAAKLINI, Grace
Sciences et Méthodes Séparatives [SMS]

SCHINDLER, Manon
Sciences et Méthodes Séparatives [SMS]

YUAN, Lina
Sciences et Méthodes Séparatives [SMS]

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Molecules. 2023, vol. 28, n° 20, p. 7061

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It is shown that the presence of hundreds of ppm of water in 1,3-dimethylurea (DMU) powder led to the large depression of the transition temperature between the two enantiotropically related polymorphic forms of DMU (Form II → Form I) from 58 °C to 25 °C, thus explaining the reported discrepancies on this temperature of transition. Importantly, this case study shows that thermodynamics (through the construction of the DMU–water temperature-composition phase diagram) rather than kinetics is responsible for this significant temperature drop. Furthermore, this work also highlights the existence of a monohydrate of DMU that has never been reported before with a non-congruent fusion at 8 °C. Interestingly, its crystal structure, determined from X-ray powder diffraction data at sub-ambient temperature, consists of a DMU–water hydrogen bonded network totally excluding homo-molecular hydrogen bonds (whereas present in forms I and II of DMU).< Leer menos

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phase diagrams

polymorphism

hydrate

phase transitions

crystal structure determination

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Critical Influence of Water on the Polymorphism of 1,3-Dimethylurea and Other Heterogeneous Equilibria

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