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首页> 外文期刊>New Journal of Chemistry >Absorption spectroscopy and time-dependent theoretical calculation of the intervalence band of [(FeFeBPMP)-Fe-II-B-III(OPr)(2)](BPh4)(2), a localized mixed-valence compound with a nonlinear metal-bridging ligand-metal core
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Absorption spectroscopy and time-dependent theoretical calculation of the intervalence band of [(FeFeBPMP)-Fe-II-B-III(OPr)(2)](BPh4)(2), a localized mixed-valence compound with a nonlinear metal-bridging ligand-metal core

机译：[（FeFeBPMP）-Fe-II-B-III（OPr）（2）]（BPh4）（2）的间隔带的吸收光谱和时变理论计算，该化合物为带有非线性金属的局部化合价化合物。桥接配体-金属核

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The title compound shows an intervalence absorption band in the near-infrared spectral region with a maximum at 8400 cm(-1) at 80 K, as measured on a crystalline sample. The band has a width of 4750 cm(-1) and is asymmetric. The molecule does not have a linear metal-bridging ligand-metal structure, a distinct difference to the vast majority of mixed-valence compounds studied by absorption spectroscopy. A one-dimensional model using coupled potential energy surfaces and a non-constant transition dipole moment varying along the configurational coordinate Q is presented, consistent with the symmetry of the title compound. We calculate the absorption band shape and its temperature dependence using a time-dependent theoretical approach. Our calculations show that the variation of the dipole moment along Q cannot be neglected in the analysis of the full absorption spectrum. [References: 41]
机译：如在晶体样品上测得，标题化合物在近红外光谱区域显示间隔吸收带，在80 K时最大吸收间隔为8400 cm（-1）。该带的宽度为4750 cm（-1），并且是不对称的。该分子不具有线性的金属桥联配体-金属结构，这与通过吸收光谱法研究的绝大多数混合价化合物存在明显差异。与标题化合物的对称性相一致，提出了使用耦合势能表面和沿构型坐标Q变化的非恒定跃迁偶极矩的一维模型。我们使用时间相关的理论方法来计算吸收带的形状及其对温度的依赖性。我们的计算表明，在整个吸收光谱的分析中，不能忽略偶极矩沿Q的变化。 [参考：41]

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