Coordination properties of warfarin towards Pr(III) predicted from DFT and FT-IR studies

The coordination behavior of warfarin towards Pr(III) in Pr(L)3·5H2O complex (L - warfarin) is investigated through molecular modeling at B3LYP/6-31G(d,p) level and consequent exhaustive comparative vibrational analysis of the ligand and the complex. The calculations predicted that the ligand binds to the metal through the deprotonated enol group and the keto CO group in pseudo-octahedral polyhedron. The simulated vibrational spectrum of the model complex proposed is in excellent agreement with the experimental one.