Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10558298 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 10 Pages |
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 molâ1 and was not observed in the spectra of the matrix-isolated compound.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Ana Borba, Andrea Gómez-Zavaglia, Pedro N.N.L. Simões, Rui Fausto,