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Title: Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight

Abstract

Sulfurous acid (H2SO3) is an infamously elusive molecule. Although some theoretical papers have supposed possible roles for it in more complicated systems, it has yet to be experimentally observed. To aid experiment in detecting this molecule, we have examined the H2O + SO2 potential energy surface at the CCSDT(Q)/CBS//CCSD(T)-F12b/cc-pVTZ-F12b level of theory to resolve standing discrepancies in previous reports and predict the gas-phase vibrational spectrum for H2SO3. We find that sulfurous acid has two potentially detectable rotamers, separated by 1.1 kcal mol-1 ΔH-0K with a torsional barrier of 1.6 kcal mol-1. The sulfonic acid isomer is only 6.9 kcal mol-1 above the lowest enthalpy sulfurous acid rotamer, but the barrier to form it is 57.2 kcal mol-1. Error in previous reports can be attributed to misidentified stationary points, the use of density functionals that perform poorly for this system, and, most importantly, the basis set sensitivity of sulfur. Using VPT2+K, we determine that the intense S=O stretch fundamental of each species is separated from other intense peaks by at least 25 cm-1, providing a target for identification by infrared spectroscopy. Published under license by AIP Publishing.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Univ. of Georgia, Athens, GA (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE
OSTI Identifier:
1779052
Alternate Identifier(s):
OSTI ID: 1581668
Grant/Contract Number:  
AC02-06CH11357; SC0018412
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 2; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Misiewicz, Jonathon P., Moore, Kevin B., Franke, Peter R., Morgan, W. James, Turney, Justin M., Douberly, Gary E., and Schaefer, Henry F. Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight. United States: N. p., 2020. Web. doi:10.1063/1.5133954.
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Misiewicz, Jonathon P., Moore, Kevin B., Franke, Peter R., Morgan, W. James, Turney, Justin M., Douberly, Gary E., & Schaefer, Henry F. Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight. United States. https://doi.org/10.1063/1.5133954
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Misiewicz, Jonathon P., Moore, Kevin B., Franke, Peter R., Morgan, W. James, Turney, Justin M., Douberly, Gary E., and Schaefer, Henry F. Wed . "Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight". United States. https://doi.org/10.1063/1.5133954. https://www.osti.gov/servlets/purl/1779052.
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@article{osti_1779052,
title = {Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight},
author = {Misiewicz, Jonathon P. and Moore, Kevin B. and Franke, Peter R. and Morgan, W. James and Turney, Justin M. and Douberly, Gary E. and Schaefer, Henry F.},
abstractNote = {Sulfurous acid (H2SO3) is an infamously elusive molecule. Although some theoretical papers have supposed possible roles for it in more complicated systems, it has yet to be experimentally observed. To aid experiment in detecting this molecule, we have examined the H2O + SO2 potential energy surface at the CCSDT(Q)/CBS//CCSD(T)-F12b/cc-pVTZ-F12b level of theory to resolve standing discrepancies in previous reports and predict the gas-phase vibrational spectrum for H2SO3. We find that sulfurous acid has two potentially detectable rotamers, separated by 1.1 kcal mol-1 ΔH-0K with a torsional barrier of 1.6 kcal mol-1. The sulfonic acid isomer is only 6.9 kcal mol-1 above the lowest enthalpy sulfurous acid rotamer, but the barrier to form it is 57.2 kcal mol-1. Error in previous reports can be attributed to misidentified stationary points, the use of density functionals that perform poorly for this system, and, most importantly, the basis set sensitivity of sulfur. Using VPT2+K, we determine that the intense S=O stretch fundamental of each species is separated from other intense peaks by at least 25 cm-1, providing a target for identification by infrared spectroscopy. Published under license by AIP Publishing.},
doi = {10.1063/1.5133954},
journal = {Journal of Chemical Physics},
number = 2,
volume = 152,
place = {United States},
year = {Wed Jan 08 00:00:00 EST 2020},
month = {Wed Jan 08 00:00:00 EST 2020}
}
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journal, June 2004

  • Schuurman, Michael S.; Muir, Steven R.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 120, Issue 24
  • DOI: 10.1063/1.1707013

Infrared matrix isolation studies of complexes between water and sulfur dioxide: Identification and structure of the 1:1, 1:2, and 2:1 species
journal, January 1988

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