Ligand identification in titanium complexes using X-ray valence-to-core emission spectroscopy.
Ligand identification in titanium complexes using X-ray valence-to-core emission spectroscopy.
复制标题
使用 X 射线价核发射光谱法鉴定钛配合物中的配体。
作者：
J. C. Swarbrick;Y. Kvashnin;K. Schulte;K. Seenivasan;C. Lamberti;P. Glatzel
金属有机配合物中配体的识别对于理解许多重要的生物和化学体系至关重要。非共振Kβ价核X射线发射光谱（XES）已被证明是一种配体鉴定技术，它是对其他光谱（如X射线吸收）的补充。在这项研究中，我们显示了一系列化学相关的低对称性钛金属有机配合物的Kβ价到核心XES和钛K边X射线吸收近边结构光谱。使用密度泛函理论计算的光谱建模。XES光谱分析的分子轨道探测，以了解键长，键的性质，轨道杂化，和分子对称性上观察到的光谱特征的影响。
The identification of ligands in metalloorganic complexes is crucial for understanding many important biological and chemical systems. Nonresonant Kβ valence-to-core X-ray emission spectroscopy (XES) has been demonstrated as a ligand identification technique which is complementary to other spectroscopies, such as X-ray absorption. In this study we show the Kβ valence-to-core XES alongside the Ti K-edge X-ray absorption near edge structure spectra for a series of chemically relevant low-symmetry Ti organometallic complexes. The spectra are modeled using density functional theory calculations. XES spectra are analyzed in terms of the molecular orbitals probed, in order to understand the effects of bond length, bond nature, orbital hybridization, and molecular symmetry on the observed spectral features.