Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5124
DC Field | Value | Language |
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dc.contributor.author | Borba, Ana | - |
dc.contributor.author | Gómez-Zavaglia, Andrea | - |
dc.contributor.author | Lapinski, Leszek | - |
dc.contributor.author | Fausto, R. | - |
dc.date.accessioned | 2008-09-01T15:04:22Z | - |
dc.date.available | 2008-09-01T15:04:22Z | - |
dc.date.issued | 2004 | en_US |
dc.identifier.citation | Vibrational Spectroscopy. 36:1 (2004) 79-88 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5124 | - |
dc.description.abstract | Methyl lactate [CH(CH3)OHC(=O)OCH3] conformational space was investigated by extensive DFT/B3LYP/6-311++G(d,p) and MP2/6-31++G(d,p) calculations and matrix-isolation FTIR spectroscopy in argon and xenon matrices. From the seven different conformers predicted by the calculations, two forms (the most stable conformers yielded by the calculations: SsC and GskC, where the letters refer to the conformations assumed by the HOCC, OCC=O and O=COC dihedrals, respectively) were observed and characterized spectroscopically. Conformer interconversion pathways were also theoretically investigated. The low calculated barrier associated with the G'sk'C-->GskC conversion (~1 kJ mol-1) explains the absence of the third most stable form (G'sk'C) of methyl lactate in low-temperature matrices. Deposition of methyl lactate at different temperatures, together with the theoretical data, aided to the full assignment of the observed spectra. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6THW-4CF189M-1/1/98d22c825128baf87e66cc4bb0cf7d80 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | Methyl lactate | en_US |
dc.subject | Conformational analysis | en_US |
dc.subject | Matrix isolation | en_US |
dc.subject | FTIR spectroscopy | en_US |
dc.subject | DFT(B3LYP) and MP2 calculations | en_US |
dc.title | Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/j.vibspec.2004.03.004 | - |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8705-0160 | - |
crisitem.author.orcid | 0000-0003-2896-4007 | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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file35a2e12efcc64263b49e1d29e9ae1286.pdf | 281.59 kB | Adobe PDF | View/Open |
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