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Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazole

2002Journal article Restricted
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dc.contributor.authorBugalho, Susana C. S.
dc.contributor.authorLapinski, L.
dc.contributor.authorCristiano, Maria Lurdes Santos
dc.contributor.authorFrija, L.
dc.contributor.authorFausto, R.
dc.date.accessioned2014-06-06T14:46:45Z
dc.date.available2014-06-06T14:46:45Z
dc.date.issued2002
dc.date.updated2014-05-30T14:28:41Z
dc.description.abstractInfrared spectra of 1-phenyltetrazole (C7N4H6) and 5-chloro-1-phenyltetrazole (C7N4H5Cl) isolated in argon matrixes (T ¼ 8 K) and in the solid state (at room temperature) were studied. DFT(B3LYP)/6-31G* calculations predict the minimum energy conformation of 1-phenyltetrazole as being non-planar, with the two rings (phenyl and tetrazole) twisted by 298. For 5-chloro-1- phenyltetrazole, the optimized dihedral angle between the two rings is larger (488). The theoretically calculated IR spectra of both compounds fit well the spectra observed experimentally. This allowed a reliable assignment of observed IR absorption bands.por
dc.identifier.citationBugalho, Susana C.S; Lapinski, Leszek; Cristiano, M.Lurdes S; Frija, Lui¿?s M.T; Fausto, Rui. Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazole, Vibrational Spectroscopy, 30, 2, 213-225, 2002.por
dc.identifier.issn0924-2031
dc.identifier.otherAUT: MCR00716;
dc.identifier.urihttp://hdl.handle.net/10400.1/4222
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherElsevierpor
dc.subjectTetrazolespor
dc.subjectAntiallergicpor
dc.subjectMyoglobinpor
dc.titleVibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazolepor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage225por
oaire.citation.issue2por
oaire.citation.startPage213por
oaire.citation.titleVibrational Spectroscopypor
oaire.citation.volume30por
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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