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Fourier transform Raman spectrum, vibrational assignment and ab initio calculation of methanesulfonic acid in the gas and liquid phases
Author(s) -
Durig J. R.,
Zhou Lin,
Schwartz Thomas,
Gounev Todor
Publication year - 2000
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(200003)31:3<193::aid-jrs514>3.0.co;2-7
Subject(s) - methanesulfonic acid , dimer , raman spectroscopy , chemistry , ab initio , monomer , ab initio quantum chemistry methods , molecule , fourier transform , basis set , computational chemistry , crystallography , molecular physics , polymer , density functional theory , organic chemistry , physics , optics , quantum mechanics
The Fourier transform Raman spectrum of liquid methanesulfonic acid, CH 3 SO 2 OH, was recorded and the spectral data were interpreted in detail. Ab initio calculations were carried out with different basis sets up to MP2/6–311+G(2d,2p), from which structural parameters and conformational stabilities were determined. The spectrum of the liquid is interpreted on the basis of a dimer structure with C i symmetry. Normal coordinate calculations were carried out for both the monomer and dimer and the results indicate that the differences in wavenumbers for the normal vibrations for the monomer and dimer are relatively small. These calculations also indicate that the dimer structure is a reasonable model for the associated molecules of methanesulfonic acid in the liquid phase. The spectroscopic and theoretical results are compared with the corresponding quantities for some similar molecules. Copyright © 2000 John Wiley & Sons, Ltd.