An introduction to X-ray absorption spectroscopy and its in situ application to organometallic compounds and homogeneous catalysts

Ryan C. Nelson; Jeffrey T. Miller

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An introduction to X-ray absorption spectroscopy and its in situ application to organometallic compounds and homogeneous catalysts

机译：X射线吸收光谱及其原位应用于有机金属化合物和均质催化剂的介绍

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This is a short introduction of X-ray absorption spectroscopy (XAS) and its application to homogeneous transition metal compounds and catalysts. An XAS spectrum is composed of two regions, XANES and EXAFS, which provide element-specific information on formal oxidation state and local coordination environment, respectively. For molecules with similar environments, such as a common ligand set, the energy of the absorption edge can be calibrated from standards to obtain the formal oxidation state of unknown compounds. For structurally complex coordination environments, simulated EXAFS spectra obtained from XRD or DFT-modeled structures can be used to ascertain local structural information from an experimental EXAFS spectrum. With fast data acquisition at modern synchrotrons, it is also possible to follow the kinetic transformation of homogeneous compounds under realistic reaction conditions while gaining insight into the structural and electronic changes happening at the metal atom.

机译：这是X射线吸收光谱（XAS）的简短引入及其在均质过渡金属化合物和催化剂中的应用。 XAS频谱由两个区域组成，XANES和EXAFS，它们分别提供有关形式氧化状态和局部协调环境的特定元素特定信息。对于具有相似环境的分子，例如共同的配体集，可以从标准品校准吸收边缘的能量，以获得未知化合物的形式氧化态。对于结构复杂的协调环境，可以使用从XRD或DFT模型结构获得的模拟EXAFS光谱来从实验EXAFS频谱中确定局部结构信息。通过现代同步基因的快速数据采集，在逼真的反应条件下，也可以遵循同质化合物的动力学转化，同时深入了解金属原子发生的结构和电子变化。

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《Catalysis science & technology》 |2012年第3期|461-470|共10页
作者
Ryan C. Nelson; Jeffrey T. Miller;
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Chemical Science and Engineering Division, Argonne National Laboratory, 9700 S. Cass Ave., Argonne, IL 60439, USA.;

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原文格式 PDF
正文语种英语
中图分类汉语教学;
关键词
Heterogeneous; Environments; X-Ray Absorption SpectroscopyCatalystsorganometallic compoundsOxidation StatePOLYMERISATION CONDITIONSAbsorption edgesTransition metal compounds;

机译：异质;环境;X射线吸收光谱光谱菌catalystsorganmogementic Compoundsoxidation态 - 聚合条件限制辅助补充金属化合物;

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An introduction to X-ray absorption spectroscopy and its in situ application to organometallic compounds and homogeneous catalysts

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