Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10423
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dc.contributor.authorLucena Jr., J. R.-
dc.contributor.authorSharma, A.-
dc.contributor.authorReva, I. D.-
dc.contributor.authorAraújo, R. M. C. U.-
dc.contributor.authorVentura, E.-
dc.contributor.authorMonte, S. A. do-
dc.contributor.authorBraga, C. F.-
dc.contributor.authorRamos, M. N.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2009-06-29T13:43:32Z-
dc.date.available2009-06-29T13:43:32Z-
dc.date.issued2008-11-20-
dc.identifier.citationThe Journal of Physical Chemistry A. 112:46 (2008) 11641-11648en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10423-
dc.description.abstractThe molecular structure and infrared spectrum of the atmospheric pollutant 3,3-dichloro-1,1,1-trifluoropropane (HCFC-243) were characterized experimentally and theoretically. The theoretical calculations show the existence of two conformers, with the gauche (G) and trans (T) orientation around the HCCC dihedral angle. Conformer G was calculated to be more stable than form T by more than 10 kJ mol−1. In consonance with the large predicted relative energy of conformer T, only the G form was identified spectroscopically in cryogenic argon (10 K) and xenon (20 K) matrices prepared from room-temperature equilibrium vapor of the compound. The observed infrared spectra of the matrix-isolated HCFC-243 were interpreted with the aid of high-level density functional theory calculations and normal coordinate analysis. For experimental identification of the weakest IR absorption bands, the spectrum of HCFC-243 in the neat solid state at 145 K was obtained. This spectrum also confirmed the sole presence of the G conformer in the sample. Natural bond orbital and atomic charge analyses were carried out for the two conformers to shed light on the most important intramolecular interactions in the two conformers, in particular those responsible for their relative stability.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleMatrix Isolation FTIR Spectroscopic and Theoretical Study of 3,3-Dichloro-1,1,1-Trifluoropropane (HCFC-243)en_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp807388a-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
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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