Spectroscopic and theoretical study on the interaction between diperoxovanadate and oxazole

Detailed investigations were carried out to explore the interaction systems of NH4VO3/H2O2/oxazole in aqueous solution under physiological conditions by a combined use of multinuclear NMR (1H, 13C, 14N and 51V), diffusion ordered spectroscopy (DOSY), variable temperature NMR, electrospray ionization mass spectrometry (ESI-MS), spin–lattice relaxation and density functional calculations. The results indicated the formation of a new peroxovanadate species [OV(O2)2(oxazole)]− with oxazole coordinating to vanadium through nitrogen atom. The solution structure of the new species was predicted from theoretical calculations.