Abstract
Structure and speciation of selected peroxovanadium(V) complexes are studied with Car-Parrinello molecular dynamics (CPMD) simulations in aqueous solution. Structures are assessed by comparing experimental 51 V NMR chemical shifts to those computed and averaged over the MD trajectories. Using this approach, two high-field resonances observed in vanadate solutions with excess H 2 O 2 and at high pH can be assigned to [V(O 2 ) 4 ] 3- and [VO(O 2 ) 2 (OOH)] 2- , the latter of which has not been described so far.
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