Wyniki wyszukiwania - BazTech

Ograniczanie wyników

2 Bulletin of the Polish Academy of Sciences. Chemistry

Znaleziono wyników: 2

Liczba wyników na stronie

Wyniki wyszukiwania

Sortuj według:

Ogranicz wyniki do:

EPR and quantum chemical studies on structural changes in MoO3 upon reduction

Brocławik E., Łabanowska M., Jurkiewicz A.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 3

359-371

On the basis of EPR signals registered during reduction of MoO(3) a sequence of structural changes leading to creation of paramagnetic centres has been proposed. Electronic and geometrical structures obtained from quantum chemical calculations for cluster models describing creation of various oxygen vacancies were compared with EPR interpretation of the studied paramagnetic species. Thanks to good agreement between experimental and theoretical results it was possible to verify the nature of paramagnetic sites in reduced MoO(3).

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

Brocławik E., Łabanowska M.

Bulletin of the Polish Academy of Sciences. Chemistry

2000

Vol. 48, No. 4

303-311

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.