Vibrational Structure of Methacrylates Europium(Iii) and Lanthanum(Iii): Dft and Ir Spectroscopy Study

Abstract

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 Eu2(Macr)6·(H2O)4 complex the experimental IR spectrum is interpreted. The effect of isomorphic lanthanum substitution for the europium ion in the Eu2(Macr)6·(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).