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1 Polish Journal of Chemistry

1 1998

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The M(O2)X(YH3)3 dioxygen complexes (M=Rh, Co; X=F, Cl, Br, I; Y=N, P): an ab initio, DFT and semiempirical PM3(tm) study

Dobrowolski J. Cz., Jamróz M. H., Kazimirski J. K., Bajdor K., Borowiak M. A., Manna L., Miglietta M. L., Aresta M.

Polish Journal of Chemistry

1998

Vol. 72, nr 10

2205-2217

The molecular structure, energetics and vibrations have been calculated for the MO2 moiety in the M(O2)X(YH3)3 series of metal dioxygen complexes at three levels of theory: ab initio (RHF/3-21G), DFT (B3PW91/3-21G) and semiempirical PM3(tm). The methods yielded the O-O distances consistent with the experimental values and similarly predicted the tendencies of geometrical parameters to change. The variation of the enthalpy of formation with the central metal atom, halogen and ligand seems to be in qualitative interconsistency, whereas changes in the MO2 moiety frequencies, found at different levels, disagree substantially.