Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 1, Issue 5, Pages 856-861Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct050040z
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DFT and post Hartree-Fock calculations were carried out to characterize the electronic structure of the 10-electron-reduced [PMo8V4O40(VO)(4)](5-) polyoxometalate. This molecule may be viewed as a mixed-metal PMo8V4O40 Keggin structure capped with four VO units, in which the eight vanadiums form a ring. In mixed W/Mo clusters it is accepted that the first reductions occur at the V5+ ions. The BP86 calculations on this modified Keggin anion reveal that the ground state is a septet with the six unpaired electrons delocalized over the eight V centers. The B3LYP calculations and especially the CASSCF technique modify the tendency of the BP86 method, thus reproducing the expected 8/2 distribution. The unpaired electrons residing in the eight vanadiums are antiferromagnetically coupled.
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