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

• Autorzy: Dobrowolski J. Cz. , Jamróz M. H. , Kazimirski J. K. , Bajdor K. , Borowiak M. A. , Manna L. , Miglietta M. L. , Aresta M.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab initio calculations; B3PW91; cobalt; DFT; IR; peroxo; PM3(tm); rhodium; semiempirical calculations

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 10
• Strony: 2205--2217
• Opis fizyczny: Bibliogr. 40 poz., rys., tab.

Twórcy

autor

Dobrowolski J. Cz.

autor

Jamróz M. H.

autor

Kazimirski J. K.

autor

Bajdor K.

autor

Borowiak M. A.

autor

Manna L.

autor

Miglietta M. L.

autor

Aresta M.

• Industrial Chemistry Research Institute, 8 , Rydygiera-Street 01-793 Warsaw, Poland