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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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