Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/18095
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dc.contributor.authorGil, Francisco P. S. C.-
dc.contributor.authorFausto, R.-
dc.contributor.authorCosta, A. M. Amorim da-
dc.contributor.authorTeixeira-Dias, J. J. C.-
dc.date.accessioned2012-01-03T13:02:21Z-
dc.date.available2012-01-03T13:02:21Z-
dc.date.issued1994-09-
dc.identifier.urihttp://hdl.handle.net/10316/18095-
dc.description.abstractAb initio calculations at the MP2/6-31G* and MP2/6-31G*//6-31G* levels have been carried out for the monomer of 2-methoxyethanol (CH,OCH,CH,OH). The MP2/6-31G* results indicate that the two more stable conformers (tGg’ and gGg‘) display intramolecular hydrogen bonds directed from the hydroxy H atom to one of the lone pairs of the ether 0 atom, and that the tGg’ conformer is 6.3 kJ mol-’ more stable than the gGg’ conformer. As the MP2/6-31G* and MP2/6-3lG*//6-31G* calculations do not yield results differing by more than a few tenths of a kJ mol-‘, it is concluded that the structure-sensitive and the dynamic correlation corrections are far from being additive. While the optimization of geometry for the correlated wavefunction generally leads to increase of bond lengths and reduction of bond angles, on the whole the geometrical parameters undergo similar changes in different conformers. Ab initio harmonic 6-31G* derived force fields were used to perform normal mode analyses for the more stable conformers. The calculated v(CH) frequencies are found to correlate linearly with some of the ab initio calculated CH bond lengths. An interpretation of the FTIR and Raman spectra for the liquid phase consonant with the structural and vibrational ab initio results is presented. Two spectral features observed both in Raman and in FTIR spectra and associated with v(0H) in monomeric species are ascribed to conformers, in accord with the theoretical and experimental results. On the whole, both the structural and the vibrational results presented point to a distinction between the hydrogen-bonded G-type conformers (tGg’ and gGg‘) and the higher energy T-type conformers (tTg and tTt).por
dc.language.isoengpor
dc.publisherRoyal Society of Chemistrypor
dc.rightsopenAccesspor
dc.titleStructures and Vibrational Spectra of CH,OCH,CH,OH : Thepor
dc.typearticlepor
degois.publication.firstPage689por
degois.publication.lastPage695por
degois.publication.titleJ. Chem. Soc. Faraday Trans. IIpor
dc.peerreviewedYespor
degois.publication.volume90por
item.languageiso639-1en-
item.grantfulltextopen-
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.researchunitCenter for Physics, University of Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0001-7546-0288-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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J. Chem Soc. Faraday Trans II, 90 (1994) 689.pdf925.25 kBAdobe PDFView/Open
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