Quantum chemical verification of new paramagnetic Mo(V) centre in MnO₃

• Autorzy: Brocławik E. , Łabanowska M.
• Języki publikacji: EN

Abstrakty

EN

The aim of our work was independent verification of the proposed from EPR experiment uncommon nature of paramagnetic Mo(V) species lacking molybdenyl oxygene For this purpose quantum chemical DFT calculations have been carried out for [MoO(5)H8](3+) cluster model of reduced MOO3. Good agreement between the energy level diagram elucidated from EPR data with calculated orbital energies led to the conclusion that the structure of this Mo(V) centre seems to be well founded.

Słowa kluczowe

EN

molybdenum; molybdenum trioxide; EPR spectroscopy; quantum chemistry

PL

molibden; trójtlenek molibdenu; elektronowy rezonans paramagnetyczny; chemia kwantowa

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 2000
• Tom: Vol. 48, No. 4
• Strony: 303--311
• Opis fizyczny: Bibliogr. 27 poz.

Twórcy

autor

Brocławik E.

autor

Łabanowska M.

• Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Kraków, Poland (Instytut Katalizy i Fizykochemii Powierzchni PAN),