Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5085
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dc.contributor.authorGómez-Zavaglia, Andrea-
dc.contributor.authorReva, I. D.-
dc.contributor.authorFrija, L.-
dc.contributor.authorCristiano, M. L. S.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2008-09-01T15:03:41Z-
dc.date.available2008-09-01T15:03:41Z-
dc.date.issued2006en_US
dc.identifier.citationJournal of Photochemistry and Photobiology A: Chemistry. 180:1-2 (2006) 175-183en_US
dc.identifier.urihttp://hdl.handle.net/10316/5085-
dc.description.abstractThe molecular structure, vibrational spectra and photochemistry of 5-methoxy-1-phenyl-1H-tetrazole (5MPT) were studied by matrix isolation infrared spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. According to the calculations, only one double degenerated-by-symmetry minimum exists in the ground state PES of the compound. In this structure, the dihedral angle between the two rings (phenyl and tetrazole) is ca. 30°, whereas the methoxyl group stays nearly in the plane of the tetrazole ring. In consonance with the theoretical predictions, only one molecular species was experimentally observed in the as-deposited argon matrices. Theoretical calculations were also used to help in assignment of the experimental spectrum of the compound, the calculated spectrum showing a very good agreement with the experimental data. In situ UV-irradiation ([lambda] > 235 nm) of the matrix-isolated 5MPT induced unimolecular decomposition of the compound, which led mainly to production of methylcyanate and phenylazide, this latter further reacting to yield, as final product, 1-aza-1,2,4,6-cycloheptatetraene. 3-Methoxy-1-phenyl-1H-diazirene was also observed experimentally as minor product, resulting from direct elimination of molecular nitrogen from 5MPT.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGY-4HR72GH-1/1/90b3c1e44ce4d246bfcebbe8a3a7a52aen_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subject5-Methoxy-1-phenyl-1H-tetrazoleen_US
dc.subject3-Methoxy-1-phenyl-1H-diazireneen_US
dc.subjectPhenylazideen_US
dc.subject1-Aza-1,2,4,6-cycloheptatetraeneen_US
dc.subjectMethylcyanateen_US
dc.subjectTetrazole ring cleavageen_US
dc.subjectMatrix isolation IR spectroscopyen_US
dc.subjectDFT(B3LYP)/6-311++G(d,p) calculationsen_US
dc.titleInfrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazoleen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.jphotochem.2005.10.012-
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-8705-0160-
crisitem.author.orcid0000-0001-5983-7743-
crisitem.author.orcid0000-0003-3252-3482-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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