Quantum chemical verification of new paramagnetic Mo(V) centre in MoO3

Authors
Broclawik, E Labanowska, M
Citation
E. Broclawik et M. Labanowska, Quantum chemical verification of new paramagnetic Mo(V) centre in MoO3, B POL CHEM, 48(4), 2000, pp. 303-311
Citations number
26
Categorie Soggetti
Chemistry
Journal title
BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
ISSN journal
02397285 → ACNP
Volume
48
Issue
4
Year of publication
2000
Pages
303 - 311
Database
ISI
SICI code
0239-7285(2000)48:4<303:QCVONP>2.0.ZU;2-F
Abstract
The aim of our work was independent verification of the proposed from EPR e xperiment uncommon nature of paramagnetic Mo(V) species lacking molybdenyl oxygen. For this purpose quantum chemical DFT calculations have been carrie d out for [MoO5H8](3+) cluster model of reduced MoO3. Good agreement betwee n the energy level diagram elucidated from EPR data with calculated orbital energies led to the conclusion that the structure of this: Mo(V) centre se ems to be well founded.