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Infrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazole

2006Journal article Restricted access
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dc.contributor.authorGómez-Zavaglia, A.
dc.contributor.authorReva, I. D.
dc.contributor.authorFrija, L.
dc.contributor.authorCristiano, Maria Lurdes Santos
dc.contributor.authorFausto, R.
dc.date.accessioned2014-06-09T12:45:19Z
dc.date.available2014-06-09T12:45:19Z
dc.date.issued2006
dc.date.updated2014-06-05T10:17:36Z
dc.description.abstractThe molecular structure, vibrational spectra and photochemistry of 5-methoxy-1-phenyl-1H-tetrazole (5MPT) were studied by matrix isolation infrared spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. According to the calculations, only one double degenerated-by-symmetry minimum exists in the ground state PES of the compound. In this structure, the dihedral angle between the two rings (phenyl and tetrazole) is ca. 30◦, whereas the methoxyl group stays nearly in the plane of the tetrazole ring. In consonance with the theoretical predictions, only one molecular species was experimentally observed in the as-deposited argon matrices. Theoretical calculations were also used to help in assignment of the experimental spectrum of the compound, the calculated spectrum showing a very good agreement with the experimental data. In situ UVirradiation (λ > 235 nm) of the matrix-isolated 5MPT induced unimolecular decomposition of the compound, which led mainly to production of methylcyanate and phenylazide, this latter further reacting to yield, as final product, 1-aza-1,2,4,6-cycloheptatetraene. 3-Methoxy-1-phenyl-1Hdiazirene was also observed experimentally as minor product, resulting from direct elimination of molecular nitrogen from 5MPT.por
dc.identifier.citationGómez-Zavaglia, A.; Reva, I.D.; Frija, L.; Cristiano, M.L.S.; Fausto, R. Infrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazole, Journal of Photochemistry and Photobiology A: Chemistry, 180, 1-2, 175-183, 2006.por
dc.identifier.doihttp://dx.doi.org/10.1016/j.jphotochem.2005.10.012
dc.identifier.issn1010-6030
dc.identifier.otherAUT: MCR00716;
dc.identifier.urihttp://hdl.handle.net/10400.1/4253
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherElsevierpor
dc.subject5-Methoxy-1-phenyl-1H-tetrazolepor
dc.subject3-Methoxy-1-phenyl-1H-diazirenepor
dc.subjectPhenylazidepor
dc.subjectMethylcyanatepor
dc.subject1-Aza-1,2,4,6-cycloheptatetraenepor
dc.subjectMatrix isolation IR spectroscopypor
dc.subjectTetrazole ring cleavagepor
dc.subjectDFT(B3LYP)/6-311++G(d,p) calculationspor
dc.titleInfrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazolepor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage183por
oaire.citation.issue1-2por
oaire.citation.startPage175por
oaire.citation.titleJournal of Photochemistry and Photobiology A: Chemistrypor
oaire.citation.volume180por
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.rightsrestrictedAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationb16751a6-748e-44b0-9c59-058cbd5b2cc3
relation.isAuthorOfPublication.latestForDiscoveryb16751a6-748e-44b0-9c59-058cbd5b2cc3

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