Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5089
DC Field | Value | Language |
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dc.contributor.author | Gómez-Zavaglia, Andrea | - |
dc.contributor.author | Reva, I. D. | - |
dc.contributor.author | Frija, L. | - |
dc.contributor.author | Cristiano, M. L. | - |
dc.contributor.author | Fausto, R. | - |
dc.date.accessioned | 2008-09-01T15:03:45Z | - |
dc.date.available | 2008-09-01T15:03:45Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.citation | Journal of Molecular Structure. 786:2-3 (2006) 182-192 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5089 | - |
dc.description.abstract | In this work, 5-mercapto-1-methyltetrazole was studied by low temperature matrix-isolation and solid-state infrared spectroscopy, DFT(B3LYP)/6-311++G(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 ([lambda]>235 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. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TGS-4H6PM0J-3/1/d869cfbce0f13338578218f0364e037f | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | 5-Mercapto-1-methyltetrazole | en_US |
dc.subject | Matrix-isolation infrared spectroscopy | en_US |
dc.subject | Photochemistry | en_US |
dc.subject | N-methylcarbodiimide | en_US |
dc.subject | 1-Methyl-1H-diazirene-3-thiol | en_US |
dc.subject | Methyl isothiocyanate | en_US |
dc.subject | Methyl diazene | en_US |
dc.subject | Carbon monosulphide | en_US |
dc.subject | Nitrogen hydride | en_US |
dc.title | Molecular structure, vibrational spectra and photochemistry of 5-mercapto-1-methyltetrazole | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/j.molstruc.2005.08.019 | - |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8705-0160 | - |
crisitem.author.orcid | 0000-0001-5983-7743 | - |
crisitem.author.orcid | 0000-0003-3252-3482 | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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file16819816518b49f0bdcae386faba3592.pdf | 300.65 kB | Adobe PDF | View/Open |
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