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dc.contributor.authorFausto, Rui-
dc.contributor.authorTeixeira-Dias, Jose J. C.-
dc.contributor.authorGil, Francisco P. S. C.-
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.publisherRoyal Society of Chemistrypor
dc.titleConformers, Vibrational Spectra and Laser-induced Rotamerizationpor
degois.publication.titleJ. Chem. Soc. Fareday Trans. IIpor
item.fulltextCom Texto completo-
item.languageiso639-1en- de Ciências e Tecnologia, Universidade de Coimbra- de Ciências e Tecnologia, Universidade de Coimbra- de Coimbra- de Coimbra- Chemistry Center- for Physics, University of Coimbra-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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