Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/99974
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Nogueira, Bernardo Albuquerque | - |
dc.contributor.author | Ildiz, Gulce O | - |
dc.contributor.author | Lage, João Carlos Canotilho | - |
dc.contributor.author | Eusébio, Maria Ermelinda da Silva | - |
dc.contributor.author | Henriques, Marta Sofia C | - |
dc.contributor.author | Paixao, Jose A | - |
dc.contributor.author | Fausto, Rui | - |
dc.date.accessioned | 2022-04-26T14:53:10Z | - |
dc.date.available | 2022-04-26T14:53:10Z | - |
dc.date.issued | 2017 | - |
dc.identifier.issn | 1089-5639 | pt |
dc.identifier.issn | 1520-5215 | pt |
dc.identifier.uri | https://hdl.handle.net/10316/99974 | - |
dc.description.abstract | The molecular structure, vibrational spectra and photochemistry of 5-methylhydantoin (C4H6N2O2; 5-MH) were studied by matrix isolation infrared spectroscopy and theoretical calculations at the DFT(B3LYP)/6-311++G(d,p) theory level. The natural bond orbital (NBO) analysis approach was used to study in detail the electronic structure of the minimum energy structure of 5-MH, namely the specific characteristics of the σ and π electronic systems of the molecule and the stabilizing orbital interactions. UV irradiation of 5-MH isolated in argon matrix resulted in its photofragmentation through a single photochemical pathway, yielding isocyanic acid, ethanimine, and carbon monoxide, thus following a pattern already observed before for the parent hydantoin and 1-methylhydantoin molecules. The investigation of the thermal properties of 5-MH was undertaken by differential scanning calorimetry (DSC), polarized light thermal microscopy (PLTM) and Raman spectroscopy. Four different polymorphs of 5-MH were identified. The crystal structure of one of the polymorphs, for which it was possible to grow up suitable crystals, was determined by X-ray diffraction (XRD). Two of the additional polymorphs were characterized by powder XRD, which confirmed the molecules pack in different crystallographic arrangements. | pt |
dc.language.iso | por | pt |
dc.rights | openAccess | pt |
dc.title | 5-Methylhydantoin: from Isolated Molecules in a Low-Temperature Argon Matrix to Solid State Polymorphs Characterization | pt |
dc.type | article | - |
degois.publication.firstPage | 5267-5279 | pt |
degois.publication.lastPage | 5279 | pt |
degois.publication.issue | 28 | pt |
dc.peerreviewed | yes | pt |
dc.identifier.doi | 10.1021/acs.jpca.7b05030 | pt |
degois.publication.volume | 121 | pt |
dc.date.embargo | 2017-01-01 | * |
uc.date.periodoEmbargo | 0 | pt |
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 | pt | - |
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 | 0000-0001-6045-2330 | - |
crisitem.author.orcid | 0000-0002-5515-7721 | - |
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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5-METH~1.PDF | 5.58 MB | Adobe PDF | View/Open |
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