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

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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.

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Sundberg, M. R., & Ponec, R. (2006). The nature of M-O bond in MOX4compounds (M = Os, Ru; X = F, Cl, Br, I). Inorganica Chimica Acta, 359(3), 899–906. https://doi.org/10.1016/j.ica.2005.06.054

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