VIBRATIONAL STRUCTURE OF METHACRYLATES EUROPIUM(III) AND LANTHANUM(III): DFT AND IR SPECTROSCOPY STUDY

DFT-D3/PBE0 and IR spectroscopy are employed to study the vibrational structure of europium(III) and lanthanum(III) methacrylates Ln(Macr)(3) (Ln = Eu, La; Macr is the methacrylate anion, CH2CH(CH3)COO-). The calculated geometric and vibrational characteristics are consistent with the experimental data. By means of the calculation of the Eu-2(Macr)(6)center dot(H2O)(4) complex the experimental IR spectrum is interpreted. The effect of isomorphic lanthanum substitution for the europium ion in the Eu-2(Macr)(6)center dot(H2O)(4) complex is studied theoretically. A mechanism is proposed for the effect of the vibrational structure on the optical properties (at the isomorphic replacement of the europium ion and temperature elevation).