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Related Experiment Videos

S3O2--an unusual structure with pi*-pi* interaction.

Ming Wah Wong1, Ralf Steudel

  • 1Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543, Singapore. chmwmw@nus.edu.sg

Physical Chemistry Chemical Physics : PCCP
|April 25, 2006
PubMed
Summary

The most stable structure for S3O2 is a three-membered sulfur ring with adjacent sulfoxide groups. This vic-disulfoxide isomer exhibits strong interactions between its sulfoxide moieties.

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Area of Science:

  • Computational chemistry
  • Inorganic chemistry
  • Theoretical chemistry

Background:

  • Sulfur oxides (SOx) are crucial in atmospheric chemistry and industrial processes.
  • Understanding the structural diversity and stability of sulfur-oxygen compounds is essential for predicting their reactivity and properties.

Purpose of the Study:

  • To investigate the structures and relative stabilities of various isomers of S3O2.
  • To identify the global energy minimum structure and analyze bonding characteristics.
  • To compare the structural preferences of S3O2 with its isoelectronic analogue, S5.

Main Methods:

  • High-level ab initio computational methods were employed, including G3X(MP2), CCSD(T)/aug-cc-pVTZ, and MRCI/CASSCF.
  • Geometries were optimized, and relative energies were calculated to determine the most stable isomers.

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  • Analysis of electronic structure, including orbital interactions, was performed.

    • Main Results:

    • The global energy minimum corresponds to a vic-disulfoxide isomer with a three-membered sulfur ring and a trans conformation (C2 symmetry).
    • Significant SS bond lengths were calculated (2.136 Å and 2.354 Å at CCSD(T)/cc-pVTZ).
    • Strong pi* orbital interactions were observed between the two S=O groups in both trans and cis conformers. Chain-like isomers (OSSSO) were found to be close in energy, while other cyclic structures were less stable.

    Conclusions:

    • The vic-disulfoxide isomer represents the most stable structure for S3O2.
    • The electronic structure reveals strong interactions within the sulfoxide groups, influencing stability.
    • S3O2 exhibits distinct structural preferences compared to the isoelectronic S5 molecule.