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dc.contributor.authorNogueira, Bernardo A.
dc.contributor.authorÖğrüç Ildız, Gülce
dc.contributor.authorCanotilho, Joao
dc.contributor.authorEusebio, M. Ermelinda S.
dc.contributor.authorFausto, Rui
dc.date.accessioned2018-07-26T06:55:16Z
dc.date.available2018-07-26T06:55:16Z
dc.date.issued2014-08-07
dc.identifier.issn1089-5639
dc.identifier.urihttps://doi.org/10.1021/jp505335c
dc.identifier.urihttps://hdl.handle.net/11413/2351
dc.description.abstractThe structural, vibrational, and photochemical study of 1-methylhydantoin (1-MM, C4H6N2O2) was undertaken by matrix isolation infrared spectroscopy (in argon matrix; 10 K), complemented by quantum chemical calculations performed at the DFT(B3LYP)/6-311++G(d,p) level of approximation. The theoretical calculations yielded the C-s symmetry structure, with planar heavy atom skeleton, as the minimum energy structure on the potential energy surface of the molecule. The electronic structure of this minimum energy structure of 1-MH was then studied in detail by means of the natural bond orbital (NBO) and atoms in molecules (AIM) approaches, allowing for the elucidation of specific characteristics of the molecule's sigma and pi electronic systems. The infrared spectrum of the matrix-isolated 1-MH was fully assigned, also with the help of the theoretically predicted spectrum of the compound, and its UV-induced unimolecular photochemistry (lambda >= 230 nm) was investigated. The compound was found to fragment to CO, isocyanic acid, methylenimine, and N-methyl-methylenimine. Finally, a thermal behavior investigation on 1-MM samples was carried out using infrared spectroscopy (10 K until melting), differential scanning calorimetry and polarized light thermal microscopy. A new polymorph of 1-MH was identified. The IR spectra of the different observed phases were recorded and interpreted.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.subjectHydrogen-Bondtr_TR
dc.subjectAb Initiotr_TR
dc.subjectSolid-Statetr_TR
dc.subjectHydantoinstr_TR
dc.subjectDensitytr_TR
dc.subjectEnergytr_TR
dc.subjectSpectroscopytr_TR
dc.subjectDerivativestr_TR
dc.subjectInhibitorstr_TR
dc.titleMolecular Structure, Infrared Spectra, Photochemistry, and Thermal Properties of 1-Methylhydantointr_TR
dc.typeArticletr_TR
dc.contributor.authorID107326tr_TR
dc.identifier.wos340222500030
dc.identifier.wos340222500030en
dc.identifier.scopus2-s2.0-84905754666
dc.identifier.scopus2-s2.0-84905754666en


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