An ab Initio Study of Sulfinic Acid and Related Species

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Article on an ab initio study of sulfinic acid and related species.

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4 p.

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Laakso, Dianna & Marshall, Paul March 1, 1992.

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Article on an ab initio study of sulfinic acid and related species.

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4 p.

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Abstract: Geometries and vibrational frequencies of five isomers of H₂SO₂ have been derived at the HF/3-21G(*) and MP2/3-21G(*) levels of theory, and energies were obtained using MP4/6-31G*//MP2/3-21G(*) theory. In order of decreasing stability the isomers are S(OH)₂, HSO₂H (sulfinic acid, two conformers), sulfone, HSOOH, and H₂SOO. Pathways leading to HSO₂H formation were analyzed to determine why the more stable S(OH)₂ was not seen in matrix-isolation experiments. The barrier to isomerization between the two isomers was estimated to be 190 kJ mol⁻¹ relative to HSO₂H, and the stability of HSO₂H with respect to dissociation was also considered.

Reprinted with permission from the Journal of Physical Chemistry. Copyright 1992 American Chemical Society.

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  • Journal of Physical Chemistry, 1992, Washington D.C.: American Chemical Society, pp. 2471-2474

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  • Publication Title: Journal of Physical Chemistry
  • Volume: 96
  • Issue: 6
  • Page Start: 2471
  • Page End: 2474
  • Pages: 4
  • Peer Reviewed: Yes

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  • September 16, 1991

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  • March 1, 1992

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  • April 25, 2015, 8:59 p.m.

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Laakso, Dianna & Marshall, Paul. An ab Initio Study of Sulfinic Acid and Related Species, article, March 1, 1992; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc503242/: accessed December 14, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.