Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/99955
Title: Polymorphism in 1-methylhydantoin: Investigation by periodic DFT calculations and characterization of the third polymorph
Authors: Nogueira, Bernardo Albuquerque 
Milani, Alberto 
Ogruc Ildiz, Gulce 
Paixão, J. A. 
Castiglioni, Chiara 
Rui Fausto 
Issue Date: 3-Sep-2020
Publisher: The Royal Society of Chemistry
Project: UIDB/00313/2020 
UIDP/00313/2020 
UIDB/04564/2020 
UIDP/04564/2020 
SFRH/BD/129852/2017 
Serial title, monograph or event: CrystEngComm
Volume: 22
Abstract: In previous studies [Puszyńska-Tuszkanow et al. Polyhedron, 2011, 30(12), 2016; Nogueira et al. J. Phys. Chem. A, 2014, 118(31), 5994; Nogueira et al., J. Mol. Struct., 2017, 1148, 111], two different polymorphs of 1-methylhydantoin (1-MH, C4H6N2O2) were identified (forms I and II) and characterized using infrared and Raman spectroscopies, as well as by X-ray diffraction. In this work, a new polymorph of the compound (form III) is described. The new polymorph was characterized spectroscopically and its structure was determined for the first time by single crystal X-ray diffraction. Very interestingly, the crystal of polymorph III was found to exhibit a high-Z′ (Z′ = 3) asymmetric unit and 12 molecules in the unit cell (Z = 12), which contrasts with the simpler crystal structures found previously for forms I and II (Z = 4; Z′ = 1). Besides, a thorough study of the polymorphism of 1-MH was performed with the help of state-of-the-art first principles fully periodic calculations of the structure, as well as infrared and Raman spectra of the different polymorphs of the compound. Marker-bands in the infrared and Raman spectra of the polymorphs are proposed for fast spectroscopic identification of the polymorphs.
URI: https://hdl.handle.net/10316/99955
ISSN: 1466-8033
DOI: 10.1039/d0ce01016b
Rights: embargoedAccess
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais

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