Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/99955
DC Field | Value | Language |
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dc.contributor.author | Nogueira, Bernardo Albuquerque | - |
dc.contributor.author | Milani, Alberto | - |
dc.contributor.author | Ogruc Ildiz, Gulce | - |
dc.contributor.author | Paixão, J. A. | - |
dc.contributor.author | Castiglioni, Chiara | - |
dc.contributor.author | Rui Fausto | - |
dc.date.accessioned | 2022-04-26T10:11:01Z | - |
dc.date.available | 2022-04-26T10:11:01Z | - |
dc.date.issued | 2020-09-03 | - |
dc.identifier.issn | 1466-8033 | - |
dc.identifier.uri | https://hdl.handle.net/10316/99955 | - |
dc.description.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. | - |
dc.language.iso | eng | - |
dc.publisher | The Royal Society of Chemistry | - |
dc.relation | UIDB/00313/2020 | - |
dc.relation | UIDP/00313/2020 | - |
dc.relation | UIDB/04564/2020 | - |
dc.relation | UIDP/04564/2020 | - |
dc.relation | SFRH/BD/129852/2017 | - |
dc.rights | embargoedAccess | - |
dc.title | Polymorphism in 1-methylhydantoin: Investigation by periodic DFT calculations and characterization of the third polymorph | - |
dc.type | article | - |
degois.publication.firstPage | 6347 | - |
degois.publication.lastPage | 6359 | - |
degois.publication.title | CrystEngComm | - |
dc.peerreviewed | yes | - |
dc.identifier.doi | 10.1039/d0ce01016b | - |
degois.publication.volume | 22 | - |
dc.date.embargo | 2022-09-03 | * |
uc.date.periodoEmbargo | 730 | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
crisitem.author.researchunit | Faculty of Sciences and Technology | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | University of Coimbra | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-1756-377X | - |
crisitem.author.orcid | 0000-0001-6026-5455 | - |
crisitem.author.orcid | 0000-0002-7827-5050 | - |
crisitem.author.orcid | 0000-0003-3263-4545 | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | I&D CQC - Artigos em Revistas Internacionais |
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File | Description | Size | Format | |
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Polymorphism in 1-methylhydantoin investigation.pdf | 5.69 MB | Adobe PDF | View/Open |
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