Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/17908
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lopes, Susy | - |
dc.contributor.author | Gómez-Zavaglia, Andrea | - |
dc.contributor.author | Lapinski, Leszek | - |
dc.contributor.author | Fausto, Rui | - |
dc.date.accessioned | 2011-12-14T12:02:14Z | - |
dc.date.available | 2011-12-14T12:02:14Z | - |
dc.date.issued | 2005-06-07 | - |
dc.identifier.uri | https://hdl.handle.net/10316/17908 | - |
dc.description.abstract | 1-Phenyl-1,2-propanedione has been isolated in low-temperature xenon matrixes and studied by FTIR spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. In good agreement with previous electron diffraction data [Shen, Q.; Hagen, K. J. Phys. Chem. 1993, 97, 985], the calculations predicted the existence of only one stable conformation for the compound, in which the OCCO dihedral angle is 135.6°. On the other hand, the experimental data clearly reveals that, in the as-deposited xenon matrixes (T = 20 K), there is a distribution of molecules with different OCCO dihedral angles around the equilibrium value. This distribution results from the efficient trapping of the conformational distribution existing in the gas phase, prior to deposition, which is determined by the low frequency, large amplitude torsional vibration around the C−C central bond. Upon annealing to higher temperatures (T 45 K), the initially trapped conformational distribution can be modified in a certain degree, favoring more polar structures (corresponding to smaller OCCO dihedral angles), as a result of the interactions with the matrix media. Irradiation of the matrix with UV light (λ > 235 nm) led to decarbonylation of the compound, with generation of acetophenone and carbon monoxide, with an almost complete consumption of the reagent after 1100 min of irradiation (k = 2.8 × 10-2 min.-1). Aggregation of the compound resulting from the matrix warming was also investigated, providing useful information for interpretation of the spectroscopic data obtained for the low-temperature amorphous state of the neat compound. | por |
dc.language.iso | eng | por |
dc.publisher | American Chemical Society | por |
dc.rights | openAccess | por |
dc.title | Conformational Flexibility, UV−Induced Decarbonylation, and FTIR Spectra of 1-Phenyl-1,2 Propanedione in Solid Xenon and in the Low Temperature Amorphous Phase | por |
dc.type | article | por |
degois.publication.firstPage | 5560 | por |
degois.publication.lastPage | 5570 | por |
degois.publication.title | J. Phys. Chem. A, | por |
dc.peerreviewed | Yes | por |
dc.identifier.doi | 10.1021/jp044287o | - |
degois.publication.volume | 109 | 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.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-7631-4597 | - |
crisitem.author.orcid | 0000-0002-8705-0160 | - |
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 | |
---|---|---|---|---|
J.Physical Chemistry A 109 (2005) 5560.pdf | 333.07 kB | Adobe PDF | View/Open |
SCOPUSTM
Citations
17
checked on May 1, 2023
WEB OF SCIENCETM
Citations
5
17
checked on May 2, 2023
Page view(s) 50
513
checked on Oct 16, 2024
Download(s) 50
631
checked on Oct 16, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.