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dc.contributor.authorBorba, Ana-
dc.contributor.authorGómez-Zavaglia, Andrea-
dc.contributor.authorSimões, Pedro N. N. L.-
dc.contributor.authorFausto, Rui-
dc.identifier.citationSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 61:7 (2005) 1461-1470en_US
dc.description.abstractThe 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.subjectFT-IR matrix-isolation spectroscopyen_US
dc.subjectDFT and MP2 calculationsen_US
dc.subjectDimethyl sulfateen_US
dc.subjectConformational and vibrational analysisen_US
dc.titleMatrix-isolation FT-IR spectra and theoretical study of dimethyl sulfateen_US
item.fulltextCom Texto completo-
item.grantfulltextopen- de Ciências e Tecnologia, Universidade de Coimbra- de Ciências e Tecnologia, Universidade de Coimbra- de Coimbra- de Coimbra- Center for Chemical Processes and Forest Products- Chemistry Center-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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