Please use this identifier to cite or link to this item:
DC FieldValueLanguage
dc.contributor.authorGil, Francisco P. S. C.-
dc.contributor.authorTeixeira-Dias, J. J. C.-
dc.identifier.citationJournal of Molecular Structure. 482-483:(1999) 621-625en_US
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.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
item.fulltextCom Texto completo-
item.grantfulltextopen- de Ciências e Tecnologia, Universidade de Coimbra- de Coimbra- for Physics, University of Coimbra-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
file03b7b3d14ffe43639eb4c5546cd5c157.pdf69.94 kBAdobe PDFView/Open
Show simple item record

Page view(s)

checked on Jul 8, 2020

Download(s) 50

checked on Jul 8, 2020

Google ScholarTM


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.