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Experimental and Ab Initio Equilibrium Structures of cis-Thionylimide, HNSO: Estimation of the Laurie Correction

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Abstract

The equilibrium structure of cis-thionylimide, HNSO has been determined using high-level ab initio calculations and various experimental procedures. The Laurie correction to the N-H bond length is discussed and it is shown that it can be estimated by ab initio methods. The results are found to be in good agreement and the best equilibrium structure is (in Å for the bond lengths): r(N−H) = 1.020(1), r(N−S) = 1.510(2), r(S−O) = 1.448(1), ∠(HNS) = 115.94(39)°, and ∠(NSO) = 120.44(10)°.

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Authors and Affiliations

  1. Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523, Centre d'Etude et Recherches Lasers et Applications, Bât. P5, Université de Lille 1, 59655, Villeneuve d'Ascq Cedex, France

    J. Demaison & L. Margulès

  2. Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas, 78712

    James E. Boggs

  3. Department of Chemistry, University of Ulm, 89069, Ulm, Germany

    H. D. Rudolph

Authors
  1. J. Demaison
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  2. L. Margulès
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  3. James E. Boggs
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  4. H. D. Rudolph
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Correspondence to J. Demaison.

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Demaison, J., Margulès, L., Boggs, J.E. et al. Experimental and Ab Initio Equilibrium Structures of cis-Thionylimide, HNSO: Estimation of the Laurie Correction. Structural Chemistry 12, 1–13 (2001). https://doi.org/10.1023/A:1009202100066

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  • DOI: https://doi.org/10.1023/A:1009202100066