Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/17775
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Bugalho, Susana C. S. | - |
dc.contributor.author | Lapinski, Leszek | - |
dc.contributor.author | Cristiano, M. Lurdes S. | - |
dc.contributor.author | Frija, Luís M. T. | - |
dc.contributor.author | Fausto, Rui | - |
dc.date.accessioned | 2011-11-30T15:01:10Z | - |
dc.date.available | 2011-11-30T15:01:10Z | - |
dc.date.issued | 2002-11-02 | - |
dc.identifier.uri | https://hdl.handle.net/10316/17775 | - |
dc.description.abstract | Infrared spectra of 1-phenyltetrazole (C7N4H6) and 5-chloro-1-phenyltetrazole (C7N4H5Cl) isolated in argon matrixes (T=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 29°. For 5-chloro-1-phenyltetrazole, the optimized dihedral angle between the two rings is larger (48°). 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.language.iso | eng | por |
dc.publisher | Elsevier Science | por |
dc.rights | openAccess | por |
dc.title | Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazole: A combined study by low temperature matrix isolation and solid state FTIR spectroscopy and DFT calculations | por |
dc.type | article | por |
degois.publication.firstPage | 213 | por |
degois.publication.lastPage | 225 | por |
degois.publication.title | Vibrational Spectroscopy | por |
dc.peerreviewed | Yes | por |
dc.identifier.doi | 10.1016/S0924-2031(02)00028-0 | - |
degois.publication.volume | 30 | por |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-2896-4007 | - |
crisitem.author.orcid | 0000-0003-3252-3482 | - |
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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Vibrational Spectroscopy, 30 (2002) 213.pdf | 217.63 kB | Adobe PDF | View/Open |
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