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UV-induced photochemistry of matrix-isolated 1-phenyl-4-allyl-tetrazolone

2007Journal article Open access
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dc.contributor.authorFrija, L.
dc.contributor.authorReva, I. D.
dc.contributor.authorGómez-Zavaglia, A.
dc.contributor.authorCristiano, Maria Lurdes Santos
dc.contributor.authorFausto, R.
dc.date.accessioned2014-06-07T10:51:22Z
dc.date.available2014-06-07T10:51:22Z
dc.date.issued2007
dc.date.updated2014-06-05T10:21:07Z
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 (k > 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.identifier.citationFrija, L. M. T.; Reva, I. D.; Gómez-Zavaglia, A.; Cristiano, M. L. S.; Fausto, R. UV-induced photochemistry of matrix-isolated 1-phenyl-4-allyl-tetrazolone, Photochemical & Photobiological Sciences, 6, 11, 1170-1176, 2007.por
dc.identifier.doihttp://dx.doi.org/10.1039/b703961a
dc.identifier.issn1474-905X
dc.identifier.otherAUT: MCR00716;
dc.identifier.urihttp://hdl.handle.net/10400.1/4241
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherRoyal Society of Chemistrypor
dc.relation.publisherversionView Onlinepor
dc.titleUV-induced photochemistry of matrix-isolated 1-phenyl-4-allyl-tetrazolonepor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage1176por
oaire.citation.issue11por
oaire.citation.startPage1170por
oaire.citation.titlePhotochemical & Photobiological Sciencespor
oaire.citation.volume6por
person.familyNameCristiano
person.givenNameMaria de Lurdes
person.identifier.ciencia-idE411-6006-5A01
person.identifier.orcid0000-0002-9447-2855
person.identifier.ridG-2345-2012
person.identifier.scopus-author-id9238724800
rcaap.rightsopenAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationb16751a6-748e-44b0-9c59-058cbd5b2cc3
relation.isAuthorOfPublication.latestForDiscoveryb16751a6-748e-44b0-9c59-058cbd5b2cc3

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