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Signatures of diradicals in x-ray absorption spectroscopy
The Journal of Chemical Physics, 2023Theoretical simulations are critical to analyze and interpret the x-ray absorption spectrum of transient open-shell species. In this work, we propose a model of the many-body core-excited states of symmetric diradicals. We apply this model to analyze the carbon K-edge transitions of o-, m-, and p-benzyne, three organic diradicals with diverse and ...
Kevin Marin +2 more
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2011
X-ray absorption spectroscopy (XAS) involves the excitation of core electrons to bound states localized on the photoabsorber and the eventual excitation of the photoelectron to the continuum. The resulting spectra are typically divided into two regions: (1) the edge region which provides electronic structure information and (2) the extended X-ray ...
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X-ray absorption spectroscopy (XAS) involves the excitation of core electrons to bound states localized on the photoabsorber and the eventual excitation of the photoelectron to the continuum. The resulting spectra are typically divided into two regions: (1) the edge region which provides electronic structure information and (2) the extended X-ray ...
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2023
X-ray absorption spectroscopy has been one of the most used tools to study structures and structural changes in chemistry, especially since synchrotron light facilities became available almost 50 years ago. This chapter will give a theoretical background to X-ray absorption spectroscopy, and methods and applications in inorganic and metalorganic ...
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X-ray absorption spectroscopy has been one of the most used tools to study structures and structural changes in chemistry, especially since synchrotron light facilities became available almost 50 years ago. This chapter will give a theoretical background to X-ray absorption spectroscopy, and methods and applications in inorganic and metalorganic ...
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X-Ray Absorption Spectroscopy of Metalloproteins
2018X-ray absorption spectroscopy (XAS) has been widely used as a powerful local structural tool for studying the metal binding sites in metalloproteins, owing to its element specificity, chemical sensitivity, and minimum requirement for sample preparation.
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2022
X-ray absorption spectroscopic techniques have emerged over the past 50 years to offer important insights into the coordination environments, valence, and spin states in a wide variety of materials. They are particularly relevant to research on energy storage materials where even the most subtle changes in metal oxidation state and local atomic ...
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X-ray absorption spectroscopic techniques have emerged over the past 50 years to offer important insights into the coordination environments, valence, and spin states in a wide variety of materials. They are particularly relevant to research on energy storage materials where even the most subtle changes in metal oxidation state and local atomic ...
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Introduction to X-Ray Absorption Spectroscopy
2014X-ray Absorption Fine Structure (XAFS) contains original information on the local properties of materials. After a general introduction to the X-ray absorption process, the attention is here focussed on the extended fine structure (EXAFS). The main approximations that lead to a relatively simple and effective interpretation of EXAFS spectra are ...
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Photoacoustic X-Ray Absorption Spectroscopy
1988When materials are irradiated by X-rays, several effects occur, e. g. absorption, scattering, fluorescence, and electron release, as seen in Fig. 1. Heat generation should also be observed on absorption of electromagnetic waves even for the X-ray absorption process.
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X-ray Absorption Spectroscopy of Selenate Reductase
Inorganic Chemistry, 2003The metal sites of selenate reductase from Thauera selenatis have been characterized by Mo, Se, and Fe K-edge X-ray absorption spectroscopy. The Mo site of the oxidized enzyme has 3 to 4 sulfur ligands at 2.33 A from two molybdopterin cofactors, one Mo=O group at 1.68 A and one Mo-O with an intermediate bond length of 1.81 A.
Prince, Roger C. +5 more
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X-RAY ABSORPTION SPECTROSCOPY OF BIOLOGICAL MOLECULES
Annual Review of Biophysics and Bioengineering, 1978The advent of intense, tuneable x-ray sources has made possible a new field of spectroscopy for the study of local molecular structure and chemical properties of specific atoms in biological molecules. Biological applications of synchrotron radiation to date have used x rays emerging from a beryllium window, and hence of relatively short wavelength ...
R G, Shulman +2 more
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Branching ratio in x-ray absorption spectroscopy
Physical Review B, 1988The origin of nonstatistical branching ratios in spin-orbit-split x-ray absorption spectra is explained. Atomic calculations for transition metals show a systematic change which is due to initial-state spin-orbit splitting and electrostatic interactions between core hole and valence electrons. We have formulated the results of these atomic calculations
Thole, B. T., Van der Laan, G.
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