Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/17942
DC Field | Value | Language |
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dc.contributor.author | Borba, Ana | - |
dc.contributor.author | Gómez-Zavaglia, Andrea | - |
dc.contributor.author | Fausto, R. | - |
dc.date.accessioned | 2011-12-16T12:32:15Z | - |
dc.date.available | 2011-12-16T12:32:15Z | - |
dc.date.issued | 2007-12 | - |
dc.identifier.uri | https://hdl.handle.net/10316/17942 | - |
dc.description.abstract | Picolinamide (PA) and isonicotinamide (INA), two structural isomers of pyridinecarboxamide, have been investigated by matrix isolation and low-temperature solid-state infrared spectroscopy, combined with UV (λ > 235 nm) photoexcitation and density functional theory and ab initio (MP2) theoretical studies. In consonance with the theoretical data, both PA and INA were found to exist in a single conformation in cryogenic rare gas matrixes. Comparison between the experimental spectra of the matrix-isolated compounds with those theoretically predicted allowed for full assignment of the experimental spectra. In situ UV (λ > 235 nm) irradiation of the matrixes showed that only PA reacts, with production of isocyanic acid and pyridine, the first photoproduct further reacting to yield CO + NH and cyanic acid. The different photochemical behavior of the two compounds was explained taking into consideration their different structures. The infrared spectra of (i) the low-temperature glassy state resulting from fast deposition of vapors of the compounds onto a substrate cooled to 10 K, (ii) the crystal resulting from the annealed amorphous film of the compound, and (iii) the room-temperature crystals (α-phase) of the studied compounds were also obtained, fully assigned and correlated with intermolecular interactions present in the condensed phases, in particular H-bond interactions, showing that these latter are stronger in INA than in PA. | por |
dc.language.iso | eng | por |
dc.publisher | American Chemical Society | por |
dc.rights | openAccess | por |
dc.title | Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases | por |
dc.type | article | por |
degois.publication.firstPage | 45 | por |
degois.publication.lastPage | 57 | por |
degois.publication.title | J. Phys. Chem. A, | por |
dc.peerreviewed | Yes | por |
dc.identifier.doi | 10.1021/jp0765547 | - |
degois.publication.volume | 112 | por |
uc.controloAutoridade | Sim | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8705-0160 | - |
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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J.Physical Chemistry A , 112 (2008) 45.pdf | 312.64 kB | Adobe PDF | View/Open |
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