Theoretical study of the properties of sulfone and sulfoxide functional groups

Vandermeeren, L.;Leyssens, Tom;Peeters, Daniel
(2007) Journal of Molecular Structure: THEOCHEM — Vol. 804, n° 1-3, p. 1-8 (2007)

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Authors
  • Vandermeeren, L.
    Author
  • Leyssens, TomUCLouvain
    Author
  • Peeters, DanielUCLouvain
    Author
Abstract
An ab initio study on the properties of the sulfone and sulfoxide functional groups is proposed. Structural, energetic, and charge distribution of the radical, positive, and negative species are studied at DFT, MP2, MP4, and QCISD level of theory. Global properties of these functional groups, such as electronegativity and hardness, can be extracted by considering these extreme situations. Studying the properties of these latter in a molecular environment completes the analysis on these sulfur containing functional groups. (c) 2006 Elsevier B.V. All rights reserved.
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Vandermeeren, L., Leyssens, T., & Peeters, D. (2007). Theoretical study of the properties of sulfone and sulfoxide functional groups. Journal of Molecular Structure: THEOCHEM, 804(1-3), 1-8. https://doi.org/10.1016/j.theochem.2006.10.006 (Original work published 2007)