Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10721
DC Field | Value | Language |
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dc.contributor.author | Bugalho, Susana C. S. | - |
dc.contributor.author | Serra, A. C. | - |
dc.contributor.author | Lapinski, Leszek | - |
dc.contributor.author | Cristiano, M. Lurdes S. | - |
dc.contributor.author | Fausto, Rui | - |
dc.date.accessioned | 2009-07-17T10:15:46Z | - |
dc.date.available | 2009-07-17T10:15:46Z | - |
dc.date.issued | 2002-04-15 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics. 4 (2002) 1725-1731 | en_US |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10721 | - |
dc.description.abstract | The vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T=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 2H-tautomer 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 2H- tautomers, 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 H=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. | en_US |
dc.description.sponsorship | Fundação para a Ciência e Tecnologia, projecto de investigação PRAXIS/P/QUI/10137/1998). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Royal Society of Chemistry | en_US |
dc.rights | openAccess | eng |
dc.title | Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1039/b111329c | - |
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 | CEMMPRE - Centre for Mechanical Engineering, Materials and Processes | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0001-8664-2757 | - |
crisitem.author.orcid | 0000-0003-2896-4007 | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Low temperature matrix-isolation and solid state vibrational spectra.pdf | Artigo | 197.34 kB | Adobe PDF | View/Open |
Electronic supplementary information.pdf | Figuras | 18.08 kB | Adobe PDF | View/Open |
TableS1.doc | Tabela S1 | 22.5 kB | Microsoft Word | View/Open |
TableS2.doc | Tabela S2 | 42 kB | Microsoft Word | View/Open |
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