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Low temperature matrix-isolation and solid state vibrational spectra of tetrazole

2001Journal article Open access
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dc.contributor.authorBugalho, Susana C. S.
dc.contributor.authorMaçôas, Ermelinda M. S.
dc.contributor.authorCristiano, Maria Lurdes Santos
dc.contributor.authorFausto, R.
dc.date.accessioned2014-06-07T12:28:54Z
dc.date.available2014-06-07T12:28:54Z
dc.date.issued2001
dc.date.updated2014-06-05T09:42:15Z
dc.description.abstractInfrared spectra of tetrazole (CN isolated in an argon matrix (T \10 K) and in the solid state (at room 4H2) temperature) were investigated. In the crystalline phase, tetrazole exists in its 1H-tautomeric form and new assignments of the vibrational spectra (both infrared and Raman) of this phase are presented. The infrared spectrum of the matrix-isolated monomeric form of tetrazole is now reported and assigned for the Ðrst time, showing essentially the expected signature of the 2H-tetrazole tautomer. From relative intensities of the infrared bands ascribable to the two tautomers, the amount of the 1H-tautomer in the argon matrix was estimated to be ca. 10% of the most stable tautomer. Assuming that gas-phase relative populations of the two tautomers could be efficiently trapped in the argon matrix during deposition, the energy di erence between 1H- and 2H-tetrazole (*E was then obtained. The experimental value, kJ mol~1, 1Hh2H) *E1Hh2H\6.95^1.50 now determined for the Ðrst time, compares fairly well with the theoretical predictions for the molecule in vacuum (e.g., the zero point vibrational energy corrected energy di erence obtained at the B3LYP/6È31G* level of theory is 9.96 kJ mol~1).por
dc.identifier.citationBugalho, Susana C. S.; Maçôas, Ermelinda M. S.; Lurdes S. Cristiano, M.; Fausto, Rui. Low temperature matrix-isolation and solid state vibrational spectra of tetrazole, Physical Chemistry Chemical Physics, 3, 17, 3541-3547, 2001.por
dc.identifier.doihttp://dx.doi.org/10.1039/b103344c
dc.identifier.issn1463-9076
dc.identifier.otherAUT: MCR00716;
dc.identifier.urihttp://hdl.handle.net/10400.1/4249
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherRoyal Society of Chemistrypor
dc.relation.publisherversionView Article Onlinepor
dc.titleLow temperature matrix-isolation and solid state vibrational spectra of tetrazolepor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage3547por
oaire.citation.issue17por
oaire.citation.startPage3541por
oaire.citation.titlePhysical Chemistry Chemical Physicspor
oaire.citation.volume3por
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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