Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5103
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Borba, Ana | - |
dc.contributor.author | Gómez-Zavaglia, Andrea | - |
dc.contributor.author | Simões, Pedro N. N. L. | - |
dc.contributor.author | Fausto, Rui | - |
dc.date.accessioned | 2008-09-01T15:04:00Z | - |
dc.date.available | 2008-09-01T15:04:00Z | - |
dc.date.issued | 2005 | en_US |
dc.identifier.citation | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 61:7 (2005) 1461-1470 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5103 | - |
dc.description.abstract | The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C2 symmetry and exhibiting OSOC dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol-1 and was not observed in the spectra of the matrix-isolated compound. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6VNG-4F973NT-4/1/3b7c69f1c075181a2e8ae0f253f2f199 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | FT-IR matrix-isolation spectroscopy | en_US |
dc.subject | DFT and MP2 calculations | en_US |
dc.subject | Dimethyl sulfate | en_US |
dc.subject | Conformational and vibrational analysis | en_US |
dc.title | Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp050020t | - |
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 | CIEPQPF – Chemical Process Engineering and Forest Products Research Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8705-0160 | - |
crisitem.author.orcid | 0000-0002-5068-950X | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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file64fc9870a4d6416583ed16dac94a3783.pdf | 237.31 kB | Adobe PDF | View/Open |
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