NMR and theoretical study on the coordination interaction between peroxovanadium(V) complexes and 5-amino-1,10-phenanthroline

Abstract

To understand the coordination modes and the solution structure of 5-amino-1,10-phenanthroline (5-NH2-phen), the coordination reaction between peroxovanadium(V) complex [OV(O2)2(D2O)]−/[OV(O2)2(HOD)]− and 5-NH2-phen has been investigated by multinuclear (1H, 13C, and 51V) magnetic resonance with variable temperature NMR, COSY, and HSQC. The experimental results indicate a pair of isomers in solution, which are attributed to different coordination modes between vanadium and 5-NH2-phen. The solution structures of these newly formed peroxovanadate species were proposed based on experimental NMR information and confirmed by theoretical calculations. Moreover, the results of density functional calculations indicate that solvation plays an important role in these interactions.