Analysis of coordination states for Dy(II) and Dy(III) complexes in ionic liquids by Raman spectroscopy and DFT calculation

Moreover, the optimized geometries and the bonding energies of [Dy(II)(cis-TFSA)4]2 − and [Dy(III)(cis-TFSA)5]2 − clusters were also investigated from DFT calculations with ADF package. The bonding energy; ΔEb was calculated from ΔEb = Etot(cluster) − Etot(Dy2,3 +) − nEtot([TFSA]−), so that ΔEb ([Dy(II)(cis-TFSA)4]2 −) and ΔEb([Dy(III)(cis-TFSA)5]2 −) were − 2135.37 and − 4284.21 kJ mol− 1, respectively. This result revealed that [Dy(III)(cis-TFSA)5]2 − cluster formed stronger coordination bonds than [Dy(II)(cis-TFSA)4]2 − cluster. The average atomic charges and the bond distances of these clusters were consistent with the thermodynamic properties.