Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17938
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dc.contributor.authorFrija, L. M. T.-
dc.contributor.authorReva, I. D.-
dc.contributor.authorGómez-Zavaglia, A.-
dc.contributor.authorCristiano, M. L. S.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2011-12-15T16:51:25Z-
dc.date.available2011-12-15T16:51:25Z-
dc.date.issued2007-07-
dc.identifier.urihttp://hdl.handle.net/10316/17938-
dc.description.abstractThe photochemistry and molecular structure of 1-phenyl-4-allyl-tetrazolone (PAT) was studied by FT-IR matrix isolation spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. The spectrum of matrix-isolated PAT monomers agrees well with the sum spectrum of three conformers predicted theoretically. UV irradiation (λ > 235 nm) of matrix-isolated PAT induces three types of photofragmentation: (1) production of phenylazide and allyl-isocyanate, with phenylazide then losing N2 to yield 1-aza-1,2,4,6-cycloheptatetraene; (2) formation of phenyl-isocyanate and allylazide; (3) N2 elimination leading to formation of 1-allyl-2-phenyldiaziridin-3-one; this compound partially reacts further to form 1-allyl-1H-benzoimidazol-2(3H)-one. The observed photochemistry of the matrix-isolated PAT is distinct from the preferred photochemical fragmentation in solution, where 3,4-dihydro-3-phenylpyrimidin-2(1H)-one is produced as the primary photoproduct.por
dc.language.isoengpor
dc.publisherThe Royal Society of Chemistrypor
dc.rightsopenAccesspor
dc.titleUV-induced photochemistry of matrix-isolated 1-phenyl-4-allyl-tetrazolonepor
dc.typearticlepor
degois.publication.firstPage1170por
degois.publication.lastPage1176por
degois.publication.titlePhotochemical & Photobiological Sciencespor
dc.peerreviewedYespor
dc.identifier.doi10.1039/B703961A-
degois.publication.volume6por
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0001-5983-7743-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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Photochem. Photobiol. Sci., 6 (2007) 1170.pdf226.56 kBAdobe PDFView/Open
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