Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/18089
DC FieldValueLanguage
dc.contributor.authorFausto, Rui-
dc.contributor.authorTeixeira-Dias, Jose J. C.-
dc.contributor.authorGil, Francisco P. S. C.-
dc.date.accessioned2012-01-03T11:42:21Z-
dc.date.available2012-01-03T11:42:21Z-
dc.date.issued1993-
dc.identifier.urihttp://hdl.handle.net/10316/18089-
dc.description.abstractA6 initio molecular orbital (MO) calculations with a 6-31G* basis set have been carried out for CH,CICOOH. Structures and energies of relevant conformations have been determined by gradient geometry refinement and some conformationally dependent geometry trends discussed. The results agree with reported experimental data and provide a good insight for the intramolecular interactions which determine the relative stability of the various conformers. The normal mode analysis based on the 6-31G* harmonic force field is used to review previous assignments of the vibrational spectra of the various conformers and to interpret previous experimental findings (A. Kulbida and A. Nosov, J. Mol. Struct., 1992, 265, 17) on the laser-induced rotamerization of the chloroacetic acid monomer trapped in an argon matrixpor
dc.language.isoengpor
dc.publisherRoyal Society of Chemistrypor
dc.rightsopenAccesspor
dc.titleConformers, Vibrational Spectra and Laser-induced Rotamerizationpor
dc.typearticlepor
degois.publication.firstPage3235por
degois.publication.lastPage3241por
degois.publication.titleJ. Chem. Soc. Fareday Trans. IIpor
dc.peerreviewedYespor
degois.publication.volume89por
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.researchunitCenter for Physics, University of Coimbra-
crisitem.author.orcid0000-0002-8264-6854-
crisitem.author.orcid0000-0001-7546-0288-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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