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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides
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Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides

机译：新型不对称双膦氧化物Eu（III）配合物的密度泛函理论研究

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摘要

Recently, we have developed novel Eu(III) complexes with three beta-diketonates and one asymmetric bis-(phosphine) oxide whose light emission intensity is drastically increased. In this paper, one of these complexes is investigated by the density functional theory calculation. Sixteen isomers of this complex have been considered. The ratio of the existence for the most stable isomer (B1_1a) is found to be about 51%, and the sum of the ratio of the existence for the six most stable isomers (B1_1a, B1_3a, B1_8a, B1_2a, B1_1b, and B1_5a) is about 100%, assuming the Boltzmann distribution (T = 300 K). The coordination structures of the six most stable isomers in the ground states are similar, and we can expect asymmetric ligand fields for them, favorable for the efficient light emission. Vertical excitation energies and oscillator strengths for each isomer have been obtained by the time-dependent density functional theory. With the red-shift of the wavelength and the interpolation by Gaussian convolution, both the calculated absorption spectra for the most stable isomer Bl_la and the calculated absorption spectra for the ensemble average of the isomers are found to be similar to the experimental fluorescence excitation spectra. The efficiency of energy transfer from the triplet excited state to the Eu(III) ion is considered by calculating DELTA E_(ET) (difference between the adiabatic excitation energy of the complex for the lowest triplet state and the emission energy of the Eu(III) ion for ~5D_0 to ~7F_2). The characters for the lowest triplet states for the isomers are investigated by the spin density distributions of the triplet states.
机译：最近，我们开发了具有三种β-二酮酸酯和一种不对称双-（膦）氧化物的新型Eu（III）配合物，其发光强度急剧增加。本文通过密度泛函理论计算研究了其中的一种配合物。已经考虑了该络合物的十六种异构体。发现最稳定的异构体（B1_1a）的存在比率约为51％，六个最稳定的异构体（B1_1a，B1_3a，B1_8a，B1_2a，B1_1b和B1_5a的存在比率之和）假设玻尔兹曼分布（T = 300 K），则约为100％。六种最稳定的基态异构体的配位结构相似，我们可以预期它们的不对称配体场，有利于有效发光。通过依赖于时间的密度泛函理论获得了每种异构体的垂直激发能和振荡器强度。随着波长的红移和高斯卷积的插值，发现最稳定的异构体Bl_la的计算吸收光谱和异构体整体平均值的计算吸收光谱均与实验荧光激发光谱相似。通过计算DELTA E_（ET）（最低三重态的络合物的绝热激发能与Eu（III）的发射能之间的差值，来考虑从三重态激发态到Eu（III）离子的能量转移效率）〜5D_0至〜7F_2）。通过三重态的自旋密度分布研究异构体的最低三重态的特征。

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