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Molecular structure, vibrational spectra and photochemistry of 5-mercapto-1-methyltetrazole

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.accessioned2014-06-11T13:18:09Z
dc.date.available2014-06-11T13:18:09Z
dc.date.issued2006
dc.date.updated2014-06-05T10:12:49Z
dc.description.abstractIn this work, 5-mercapto-1-methyltetrazole was studied by low temperature matrix-isolation and solid-state infrared spectroscopy, DFT(B3LYP)/6-311CCG(d,p) calculations and photochemical methods. In the low temperature neat solid phase and isolated in an argon matrix, the compound was found to exist in the 1-methyl-1,4-dihydro-5H-tetrazole-5-thione tautomeric form. The infrared spectra of the compound were fully assigned and correlated with structural properties. In situ UV-irradiation (lO235 nm) of the matrix-isolated monomer is shown to induce different photochemical processes, all of them involving cleavage of the tetrazole ring: e.g. (1) molecular nitrogen expulsion, with production of 1-methyl-1H-diazirene-3-thiol, which is produced in two different conformers; (2) ring cleavage leading to production of methyl isothiocyanate and azide; (3) simultaneous elimination of nitrogen and sulphur with production of N-methylcarbodiimide. Following these photoprocesses, subsequent reactions occur, leading to production of methyl diazene, carbon monosulphide and nitrogen hydride. Spectroscopic evidence of the production of the above-mentioned chemical species is provided.por
dc.identifier.citationGómez-Zavaglia, A.; Reva, I.D.; Frija, L.; Cristiano, M.L.; Fausto, R. Molecular structure, vibrational spectra and photochemistry of 5-mercapto-1-methyltetrazole, Journal of Molecular Structure, 786, 2-3, 182-192, 2006.por
dc.identifier.doihttp://dx.doi.org/10.1016/j.molstruc.2005.08.019
dc.identifier.issn0022-2860
dc.identifier.otherAUT: MCR00716;
dc.identifier.urihttp://hdl.handle.net/10400.1/4268
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherElsevierpor
dc.subject5-Mercapto-1-methyltetrazolepor
dc.subjectMatrix-isolation infrared spectroscopypor
dc.subjectPhotochemistrypor
dc.subjectN-methylcarbodiimidepor
dc.subject1-Methyl-1H-diazirene-3-thiolpor
dc.subjectMethyl isothiocyanatepor
dc.subjectAzidepor
dc.subjectMethyl diazenepor
dc.subjectCarbon monosulphidepor
dc.subjectNitrogen hydridepor
dc.titleMolecular structure, vibrational spectra and photochemistry of 5-mercapto-1-methyltetrazolepor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage192por
oaire.citation.issue2-3por
oaire.citation.startPage182por
oaire.citation.titleJournal of Molecular Structurepor
oaire.citation.volume786por
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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