Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/4546
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Gil, Francisco P. S. C. | - |
dc.contributor.author | Teixeira-Dias, J. J. C. | - |
dc.date.accessioned | 2008-09-01T11:08:57Z | - |
dc.date.available | 2008-09-01T11:08:57Z | - |
dc.date.issued | 1999 | en_US |
dc.identifier.citation | Journal of Molecular Structure. 482-483:(1999) 621-625 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/4546 | - |
dc.description.abstract | The 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.uri | http://www.sciencedirect.com/science/article/B6TGS-40D60M5-3Y/1/80fb3738f5c0f146d020ba40c442d8b5 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | 2-methoxyethanol | en_US |
dc.subject | solvent effects | en_US |
dc.subject | Self-Consistent Reaction Field (SCRF) | en_US |
dc.subject | Self-Consistent Isodensity Polarizable Continuum Model (SCI-PCM) | en_US |
dc.title | Solvent effects on 2-methoxyethanol conformers: an ab initio DFT study using the SCI-PCModel | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/S0022-2860(98)00682-6 | - |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.orcid | 0000-0001-7546-0288 | - |
crisitem.author.orcid | 0000-0002-0096-1712 | - |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
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file03b7b3d14ffe43639eb4c5546cd5c157.pdf | 69.94 kB | Adobe PDF | View/Open |
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