Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/18093
Campo DC | Valor | Idioma |
---|---|---|
dc.contributor.author | Kulbida, Anatoly | - |
dc.contributor.author | Fausto, Rui | - |
dc.date.accessioned | 2012-01-03T12:21:48Z | - |
dc.date.available | 2012-01-03T12:21:48Z | - |
dc.date.issued | 1993 | - |
dc.identifier.uri | https://hdl.handle.net/10316/18093 | - |
dc.description.abstract | The results of a combined study of dichloroacetic acid monomer undertaken by matrix-isolated low-temperature infrared spectroscopy in both argon and krypton matrices and ab initio SCFMO calculations are presented. Two s-cis (C-0) conformations of CCI,HCO,H differing by internal rotation about the C-C bond and one s-trans form were found in the matrices. Their spectra are reported within the range 4000-400 cm-' and interpreted. The skewlscis form (H-C-C-0 dihedral angle equal to ca. 144") converts to the most stable syn/scis conformer (H-C-C-0: 0") upon irradiation in the v(0-H) region. The temperature dependences (annealing) of the isolated matrix vibrational spectra of the studied molecule before and after irradiation were found to be different, and a model is proposed to explain the experimental observations. In addition, 3-21G and 6-31G* a6 initio- MO calculations were carried out and the structures and energies of the relevant conformations are reported. The theoretical results agree with the experimental data and provide a good insight into the intramolecular interactions which determine the relative stability of the various conformers. Finally, a normal-mode analysis based on the 6-31G* harmonic force fields is used to review previous assignments of the vibrational spectra of the various conformers of the studied molecule. | por |
dc.language.iso | eng | por |
dc.publisher | Royal Society of Chemistry | por |
dc.rights | openAccess | por |
dc.title | Conformers, Vibrational Spectra and Infrared-induced rotamerization of dichloroacetic acid in argon and krypton matrices | por |
dc.type | article | por |
degois.publication.firstPage | 4257 | por |
degois.publication.lastPage | 4266 | por |
degois.publication.title | J. Chem. Soc. Faraday Trans II | por |
dc.peerreviewed | Yes | por |
dc.identifier.doi | 10.1039/FT9938904257 | - |
degois.publication.volume | 89 | por |
uc.controloAutoridade | Sim | - |
item.openairetype | article | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
J. Chem Soc. Faraday Trans II, 89 (1993) 4257.pdf | 1.26 MB | Adobe PDF | Ver/Abrir |
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