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Molecular structure, vibrational spectra and photochemistry of 2-methyl-2 h -tetrazol-5-amine in solid argon

2005Journal 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.accessioned2014-06-09T13:16:19Z
dc.date.available2014-06-09T13:16:19Z
dc.date.issued2005
dc.date.updated2014-06-05T10:03:39Z
dc.description.abstractIn this work, the molecular structure, infrared spectrum and UV photochemistry of 2-methyl-2H-tetrazol-5-amine (2MTA) isolated in solid argon (10 K) were investigated. The experimental studies were supported by extensive DFT(B3LYP)/6-311++G(d,p) calculations. The infrared spectrum of matrix-isolated 2MTA was fully assigned and correlated with structural properties. Taking into consideration the observed frequency of the NH2 wagging mode, it is suggested that, in the matrixes, the amine group becomes slightly more planar than in the gas phase, due to matrix-packing effects. In situ UV irradiation (ì > 235 nm) of the matrixisolated 2MTA monomer is shown to induce three main primary photochemical processes: (1) tautomerization to mesoionic 3-methyl-1H-tetrazol-3-ium-5-aminide; (2) nitrogen elimination, with production of 1-methyl-1H-diazirene-3-amine; (3) ring cleavage leading to production of methyl azide and cyanamide. Following the primary photoproducts, secondary reactions were observed, leading to spectroscopic observation of methylenimine and isocyanidric acid.por
dc.identifier.citationGómez-Zavaglia, A.; Reva, I. D.; Frija, L.; Cristiano, M. L.; Fausto, R. Molecular Structure, Vibrational Spectra and Photochemistry of 2-Methyl-2 H -Tetrazol-5-Amine in Solid Argon , The Journal of Physical Chemistry A, 109, 35, 7967-7976, 2005.por
dc.identifier.doihttp://dx.doi.org/10.1021/jp0517706
dc.identifier.issn1089-5639
dc.identifier.otherAUT: MCR00716;
dc.identifier.urihttp://hdl.handle.net/10400.1/4255
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherAmerican Chemical Societypor
dc.titleMolecular structure, vibrational spectra and photochemistry of 2-methyl-2 h -tetrazol-5-amine in solid argonpor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage7976por
oaire.citation.issue35por
oaire.citation.startPage7967por
oaire.citation.titleJournal of Physical Chemistry Apor
oaire.citation.volume109por
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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