Microwave Spectrum Of The Methanesulfonic Acid – Water Complex

Huff, Anna

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https://hdl.handle.net/2142/111612 Copy

Description

Title

Microwave Spectrum Of The Methanesulfonic Acid – Water Complex

Author(s)

Huff, Anna

Contributor(s)

• Leopold, Kenneth R.
• Love, Nathan

Issue Date

2021-06-25

Keyword(s)

Clusters/Complexes

Abstract

The methanesulfonic acid water - complex (CH3SO3H-H2O) has been observed using pulse-nozzle Fourier transform microwave spectroscopy. The rotational spectra for the CH3SO3H-D2O and CH3SO3D-D2O isotopologues have also been obtained and analyzed. DFT calculations predict the two lowest energy conformers of CH3SO3H-H2O to form a strong hydrogen bond between the water molecule and the acidic proton and a second, longer hydrogen bond with one of the S=O oxygens to form the 6-membered ring-like structure that is typical of oxyacid monohydrates. The observed rotational constants and isotope shifts are in best agreement with those predicted for the global minimum structure of CH3SO3H- H2O, where the unbound H2O hydrogen atom is oriented away from the methyl group. In contrast to the triflic acid monohydrate (CF3SO3H-H2O) spectrum, there was no evidence of a pair of tunneling states arising from internal motion of the water. A and E internal rotor states were not resolvable in the observed spectrum, consistent with the predicted high barrier for methyl group internal rotation (V3=1000 cm−1).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111612

DOI

10.15278/isms.2021.FB06

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