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dc.contributor.authorNogueira, Bernardo A.
dc.contributor.authorÖğrüç Ildız, Gülce
dc.contributor.authorCanotilho, J.
dc.contributor.authorEusebio, M. E. S.
dc.contributor.authorHenriques, M. S. C.
dc.contributor.authorPaixao, J. A.
dc.contributor.authorFausto, Rui
dc.date.accessioned2018-07-23T07:13:59Z
dc.date.available2018-07-23T07:13:59Z
dc.date.issued2017-07-20
dc.identifier.issn1089-5639
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.7b05030
dc.identifier.urihttps://hdl.handle.net/11413/2250
dc.description.abstractThe 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 sigma and pi 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.tr_TR
dc.language.isoen_UStr_TR
dc.publisherAmer Chemical Soc, 1155 16th St, Nw, Washington, Dc 20036 USAtr_TR
dc.relationJournal of Physical Chemistry Atr_TR
dc.subjectCrystal-Structurestr_TR
dc.subjectInfrared-Spectratr_TR
dc.subjectHydantoinstr_TR
dc.subjectPhotochemistrytr_TR
dc.subjectDerivativestr_TR
dc.subjectInhibitorstr_TR
dc.subjectDensitytr_TR
dc.title5-Methylhydantoin: from isolated molecules in a low-temperature argon matrix to solid state polymorphs characterizationtr_TR
dc.typeArticletr_TR
dc.contributor.authorID107326tr_TR
dc.identifier.wos406357000004
dc.identifier.wos406357000004en
dc.identifier.scopus2-s2.0-85025618356
dc.identifier.scopus2-s2.0-85025618356en
dc.identifier.pubmed28640617
dc.identifier.pubmed28640617en


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