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Title: Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin
Authors: Nogueira, Bernardo Albuquerque 
Ogruc Ildiz, Gulce 
Henriques, Marta S. C.
Paixão, José António de Carvalho 
Fausto, Rui 
Keywords: 1-Methylhydantoin; Polymorphism; Raman spectroscopy; X-ray diffraction
Issue Date: 13-Jul-2017
Publisher: Elsevier
Serial title, monograph or event: Journal of Molecular Structure
Issue: 1148
Abstract: In a previous study [Nogueira, B. A.; Ildiz, G. O.; Canotilho, J.; Eus ebio, M. E. S.; Fausto, R. J. Phys. Chem. A, 2014, 118, 5994e6008], two different polymorphs of 1-methylhydantoin (1-MH, C4H6N2O2) were identified using infrared spectroscopy, differential scanning calorimetry and polarized-light thermal microscopy. Unfortunately, at that time it was not possible to structurally characterize in detail the second polymorph (polymorph II) of the compound, due to lack of suitable crystals for X-ray diffraction structure determination. In this article, a throughout investigation of the polymorphism of 1-MH is presented. Screening for polymorphs was performed by recrystallization from different solvents, and the structure of polymorph II was determined for the first time by single crystal X-ray diffraction. The spectroscopic characterization of this polymorph was also undertaken, by Raman spectroscopy, which was also used to follow the phase transition between the two polymorphs (the well-known polymorph I, and the newly described polymorph II), showing that even though their structures are significantly distinct, the transition is a non-destructive one.
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2017.07.028
Rights: openAccess
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais

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