Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/18093
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dc.contributor.authorKulbida, Anatoly-
dc.contributor.authorFausto, Rui-
dc.date.accessioned2012-01-03T12:21:48Z-
dc.date.available2012-01-03T12:21:48Z-
dc.date.issued1993-
dc.identifier.urihttp://hdl.handle.net/10316/18093-
dc.description.abstractThe 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.isoengpor
dc.publisherRoyal Society of Chemistrypor
dc.rightsopenAccesspor
dc.titleConformers, Vibrational Spectra and Infrared-inducedpor
dc.typearticlepor
degois.publication.firstPage4257por
degois.publication.lastPage4266por
degois.publication.titleJ. Chem. Soc. Faraday Trans IIpor
dc.peerreviewedYespor
degois.publication.volume89por
uc.controloAutoridadeSim-
item.languageiso639-1en-
item.grantfulltextopen-
item.fulltextCom Texto completo-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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