Abstract

Adducts of Er³⁺ and Yb³⁺ tris-thenoyltrifluoroacetonate with triphenylphosphine oxide OP(C₆H₅)₃ (TPPO) are studied by X-ray photoelectron spectroscopy, optical spectroscopy, and density functional quantum chemical simulations. The spatial structure, electronic levels, effective atomic charge distribution, and excited states are simulated. The main physicochemical characteristics are established from experimental photoelectronic and optical absorption spectra. The experimental data are interpreted using the obtained theoretical results. According to the calculations, all the excited states are caused by transitions to vacant π4*-MO states of the tta ligands.

中文翻译：

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Er3+和Yb3+噻吩酰三氟丙酮与TPPO加成物的电子结构和光学性质

摘要

通过X射线光电子能谱、光谱和密度泛函量子化学模拟研究了Er ³⁺和Yb ³⁺三噻吩酰三氟丙酮与三苯基膦氧化物OP(C ₆ H ₅ ) _{3 (TPPO)的加合物。}模拟了空间结构、电子能级、有效原子电荷分布和激发态。主要物理化学特性是根据实验光电和光学吸收光谱确定的。使用获得的理论结果解释实验数据。根据计算，所有激发态都是由tta配体向空π4 * -MO态的跃迁引起的。