Please use this identifier to cite or link to this item:
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.
DOI: 10.1021/jp050020t
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
file64fc9870a4d6416583ed16dac94a3783.pdf237.31 kBAdobe PDFView/Open
Show full item record


checked on Jan 2, 2022

Page view(s) 50

checked on Dec 23, 2021


checked on Dec 23, 2021

Google ScholarTM




Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.