Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5013
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dc.contributor.authorOlbert-Majkut, Adriana-
dc.contributor.authorReva, Igor D.-
dc.contributor.authorFausto, Rui-
dc.date.accessioned2008-09-01T15:02:26Z-
dc.date.available2008-09-01T15:02:26Z-
dc.date.issued2008en_US
dc.identifier.citationChemical Physics Letters. 456:4-6 (2008) 127-134en_US
dc.identifier.urihttp://hdl.handle.net/10316/5013-
dc.description.abstractThe conformations of monomeric 1,2-dichloropropane isolated in low temperature xenon matrix were characterized experimentally using FTIR spectroscopy. The interpretation of the experimental spectra was aided by ab initio MP2/6-311++G(3df,3pd) calculations. Relative energies of three structures, differing by the orientation of the Cl-C-C-Cl dihedral angle, fall within 0-6 kJ mol-1 range. The spectral signatures of all three conformers were identified experimentally. Infrared irradiation of the matrix isolated compound resulted in selective conversion of the most stable Trans conformer into the higher energy Gauche+ rotamer, while the Gauche- conformer remained unaffected. This result was interpreted in terms of calculated energy barriers and dipole moments.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TFN-4S2TRXW-F/1/fc25018913833f2dc78dfd42c835b79cen_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleSelective IR-induced isomerization of 1,2-dichloropropane isolated in xenon matrixen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.cplett.2008.03.032-
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
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.researchunitCoimbra Chemistry Center-
crisitem.author.parentresearchunitFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentresearchunitFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.orcid0000-0001-5983-7743-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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