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Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole

2002Journal article Open access
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dc.contributor.authorBugalho, Susana C. S.
dc.contributor.authorSerra, Arménio C.
dc.contributor.authorLapinski, L.
dc.contributor.authorCristiano, Maria Lurdes Santos
dc.contributor.authorFausto, R.
dc.date.accessioned2014-06-07T12:19:08Z
dc.date.available2014-06-07T12:19:08Z
dc.date.issued2002
dc.date.updated2014-06-05T09:43:19Z
dc.description.abstractThe vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T ¼ 8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G*) for the 2Htautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spectrum as very low intensity features. Based on the relative intensities of the bands in the spectra of the 1H- and 2Htautomers, the relative amount of the first tautomer in this matrix can be estimated as 1%. Three matrixes were deposited with different nozzle temperatures and the enthalpy difference between the tautomers DH ¼ 8.0 kJ mol 1 was estimated using the Van’t Hoff relation. The internal energy difference between the two tautomers was predicted theoretically (DFT B3LYP/6-31G*) as 12.6 kJ mol 1. This is in reasonable agreement with experimental observations. In the crystalline phase, this compound exists in its 1H-tautomeric form. Accordingly, the IR spectrum of polycrystalline 5-chlorotetrazole is well reproduced by the spectrum predicted theoretically for the 1H- tautomer.por
dc.identifier.citationBugalho, Susana C.S; Serra, A.C.; Lapinski, L.; Cristiano, M.L.S.; Fausto, R. Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole, Physical Chemistry Chemical Physics, 4, 1725-1731, 2002.por
dc.identifier.doihttp://dx.doi.org/10.1039/b111329c
dc.identifier.issn1463-9076
dc.identifier.otherAUT: MCR00716;
dc.identifier.urihttp://hdl.handle.net/10400.1/4248
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 5-chlorotetrazolepor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage1731por
oaire.citation.startPage1725por
oaire.citation.titlePhysical Chemistry Chemical Physicspor
oaire.citation.volume4por
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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