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).