The nature of M-O bond in MOX4compounds (M = Os, Ru; X = F, Cl, Br, I)

  • Sundberg M
  • Ponec R
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Abstract

The nature of M-O bond in MOX4compounds (where M = Ru or Os and X = F, Cl, Br or I) was analyzed by density functional theory methods at the BP86/LANL2DZ level of theory. The obtained charge density was analyzed by Fermi hole analysis, natural bond order (NBO) analysis and atoms-in-molecules (AIM)-based methods. The M-O bond is essentially a triple bond, although strongly polarized. The clearest differences in bonding between the Ru and Os compounds can be found in the M-O σ bonds, where in the Os compounds we find more charge density resting close to O. © 2005 Elsevier B.V. All rights reserved.

Author-supplied keywords

  • AIM
  • Chemical bonding
  • Fermi hole
  • NBO
  • Osmium
  • Ruthenium

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Authors

  • Robert PonecCzech Academy of Sciences, Institute of Chemical Processes Fundamentals

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  • Markku R. Sundberg

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