Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5103
Title: Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate
Authors: Borba, Ana 
Gómez-Zavaglia, Andrea 
Simões, Pedro N. N. L. 
Fausto, Rui 
Keywords: FT-IR matrix-isolation spectroscopy; DFT and MP2 calculations; Dimethyl sulfate; Conformational and vibrational analysis
Issue Date: 2005
Citation: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 61:7 (2005) 1461-1470
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.
URI: http://hdl.handle.net/10316/5103
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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