Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/4546
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dc.contributor.authorGil, Francisco P. S. C.-
dc.contributor.authorTeixeira-Dias, J. J. C.-
dc.date.accessioned2008-09-01T11:08:57Z-
dc.date.available2008-09-01T11:08:57Z-
dc.date.issued1999en_US
dc.identifier.citationJournal of Molecular Structure. 482-483:(1999) 621-625en_US
dc.identifier.urihttp://hdl.handle.net/10316/4546-
dc.description.abstractThe four stable conformers of 2-methoxyethanol, CH3O-CH2-CH2-OH (tgg', ggg', ttg and ttt) are studied by ab initio calculations using the SCRF theory and the SCI-PCModel to assess solvent effects on the structure and vibrational spectra of this compound. Full geometry optimizations were carried out at the B3LYP/6-311+G(3df,2df,2p)//B3LYP/6-31G(d) level, and normal mode calculations were performed within the harmonic approximation using the B3LYP/6-31G(d) derived force fields. The solvent, herein represented by a polarizable continuum with a defined dielectric constant, is found to affect significantly the geometry and dipole moment of the individual solute conformers. In addition, the results seem to suggest that the intramolecular H-bond type of interactions, which occur for tgg' and ggg', tend to attenuate the solvent influence. In turn, the conformers which do not exhibit intramolecular H-bond interactions, ttg and ttt, exhibit a stronger solvent influence as revealed mainly by structural and electrostatic changes affecting both the ether O atom and the hydroxyl group.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGS-40D60M5-3Y/1/80fb3738f5c0f146d020ba40c442d8b5en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subject2-methoxyethanolen_US
dc.subjectsolvent effectsen_US
dc.subjectSelf-Consistent Reaction Field (SCRF)en_US
dc.subjectSelf-Consistent Isodensity Polarizable Continuum Model (SCI-PCM)en_US
dc.titleSolvent effects on 2-methoxyethanol conformers: an ab initio DFT study using the SCI-PCModelen_US
dc.typearticleen_US
item.languageiso639-1en-
item.grantfulltextopen-
item.fulltextCom Texto completo-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCenter for Physics, University of Coimbra-
crisitem.author.orcid0000-0001-7546-0288-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
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