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• W2905415423 abstract "In this work, we have used a combination of vibrational spectroscopy (infrared, Raman and inelastic neutron scattering) and periodic density functional theory to investigate the structure of methanesulfonic acid (MSA) in the liquid and solid states. The spectra clearly show that the hydrogen bonding is much stronger in the solid than the liquid state. The structure of MSA is not known; however, mineral acids typically adopt a chain structure in condensed phases. A periodic density functional theory (CASTEP) calculation based on the linear chain structure found in the closely related molecule trifluoromethanesulfonic acid gave good agreement between the observed and calculated spectra, particularly with regard to the methyl and sulfonate groups. The model accounts for the large widths of the asymmetric S-O stretch modes; however, the external mode region is not well described. Together, these observations suggest that the basic model of four molecules in the primitive unit cell, linked by hydrogen bonding into chains, is correct, but that MSA crystallizes in a different space group than that of trifluoromethanesulfonic acid." @default.
• W2905415423 created "2018-12-22" @default.
• W2905415423 creator A5014426980 @default.
• W2905415423 creator A5022517395 @default.
• W2905415423 date "2018-12-01" @default.
• W2905415423 modified "2023-10-16" @default.
• W2905415423 title "Structure and vibrational spectroscopy of methanesulfonic acid" @default.
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• W2905415423 doi "https://doi.org/10.1098/rsos.181363" @default.
• W2905415423 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6304133" @default.
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