Spectroscopic and theoretical study on the interaction between diperoxovanadate and oxazole

Abstract

Detailed investigations were carried out to explore the interaction systems of NH 4VO 3/H 2O 2/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(O 2) 2(oxazole)] − with oxazole coordinating to vanadium through nitrogen atom. The solution structure of the new species was predicted from theoretical calculations.