Chemical Sensitivity of Valence-to-Core X-ray Emission Spectroscopy Due to the Ligand and the Oxidation State: A Computational Study on Cu-SSZ-13 with Multiple H2O and NH3 Adsorption

2017 ◽  
Vol 121 (46) ◽  
pp. 25759-25767 ◽  
Author(s):  
Renqin Zhang ◽  
Hui Li ◽  
Jean-Sabin McEwen
Keyword(s):  
Oxidation State ◽  
Emission Spectroscopy ◽  
Computational Study ◽  
Chemical Sensitivity ◽  
X Ray ◽  
Nh3 Adsorption

scholarly journals Probing physical oxidation state via resonant X‐ray emission spectroscopy: Applications to iron model complexes and nitrogenase

2021 ◽  
Author(s):  
Serena DeBeer ◽  
Rebeca G. Castillo ◽  
Anselm W. Hahn ◽  
Benjamin E. Van Kuiken ◽  
Justin T. Henthorn
Keyword(s):  
Oxidation State ◽  
Emission Spectroscopy ◽  
Model Complexes ◽  
X Ray

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

2018 ◽  
Author(s):  
Julian Rudolph ◽  
Christoph Jacob
Keyword(s):  
Oxidation State ◽  
Density Functional ◽  
Computational Study ◽  
Model Complexes ◽  
X Ray ◽  
Orbital Interactions ◽  
Comprehensive Picture ◽  
Comprehensive Test ◽  
Molecular Orbital Analysis ◽  
X Ray Absorption

X-ray absorption spectroscopy (XAS) at the Cu K-edge is an important tool for probing the properties of copper centers in transition metal chemistry and catalysis. However, the interpretation of experimental XAS spectra requires a detailed understanding of the dependance of spectroscopic features on the local geometric and electronic structure, which can be established by theoretical X-ray spectroscopy. Here, we present a systematic computational study of the Cu K-edge XAS spectra of selected Cu complexes based on time-dependent density-functional theory in combination with a molecular orbital analysis of the relevant transitions. For a series of Cu ammine model complexes as well as a comprehensive test set of 12 Cu(I) and 5 Cu(II) complexes, we revisit the dependance of the pre-edge region in Cu K-edge XAS spectra on oxidation state and coordination geometry. While our calculations confirm earlier experimental assignments, we can also reveal additional signatures of the ligand orbitals and identify the underlying orbital interactions. The comprehensive picture provided by this study will provide a reliable basis for the interpretation of <i>in situ</i> Cu K-edge XAS spectra of catalytic intermediates.

scholarly journals Probing physical oxidation state via resonant X‐ray emission spectroscopy: Applications to iron model complexes and nitrogenase

2021 ◽  
Author(s):  
Serena DeBeer ◽  
Rebeca G. Castillo ◽  
Anselm W. Hahn ◽  
Benjamin E. Van Kuiken ◽  
Justin T. Henthorn
Keyword(s):  
Oxidation State ◽  
Emission Spectroscopy ◽  
Model Complexes ◽  
X Ray

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

2018 ◽  
Author(s):  
Julian Rudolph ◽  
Christoph Jacob
Keyword(s):  
Oxidation State ◽  
Density Functional ◽  
Computational Study ◽  
Model Complexes ◽  
X Ray ◽  
Orbital Interactions ◽  
Comprehensive Picture ◽  
Comprehensive Test ◽  
Molecular Orbital Analysis ◽  
X Ray Absorption

X-ray absorption spectroscopy (XAS) at the Cu K-edge is an important tool for probing the properties of copper centers in transition metal chemistry and catalysis. However, the interpretation of experimental XAS spectra requires a detailed understanding of the dependance of spectroscopic features on the local geometric and electronic structure, which can be established by theoretical X-ray spectroscopy. Here, we present a systematic computational study of the Cu K-edge XAS spectra of selected Cu complexes based on time-dependent density-functional theory in combination with a molecular orbital analysis of the relevant transitions. For a series of Cu ammine model complexes as well as a comprehensive test set of 12 Cu(I) and 5 Cu(II) complexes, we revisit the dependance of the pre-edge region in Cu K-edge XAS spectra on oxidation state and coordination geometry. While our calculations confirm earlier experimental assignments, we can also reveal additional signatures of the ligand orbitals and identify the underlying orbital interactions. The comprehensive picture revealed by this study will provide a reliable basis for the interpretation of <i>in situ</i> Cu K-edge XAS spectra of catalytic intermediates.

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

2018 ◽  
Author(s):  
Julian Rudolph ◽  
Christoph Jacob
Keyword(s):  
Oxidation State ◽  
Density Functional ◽  
Computational Study ◽  
Model Complexes ◽  
X Ray ◽  
Orbital Interactions ◽  
Comprehensive Picture ◽  
Comprehensive Test ◽  
Molecular Orbital Analysis ◽  
X Ray Absorption

X-ray absorption spectroscopy (XAS) at the Cu K-edge is an important tool for probing the properties of copper centers in transition metal chemistry and catalysis. However, the interpretation of experimental XAS spectra requires a detailed understanding of the dependance of spectroscopic features on the local geometric and electronic structure, which can be established by theoretical X-ray spectroscopy. Here, we present a systematic computational study of the Cu K-edge XAS spectra of selected Cu complexes based on time-dependent density-functional theory in combination with a molecular orbital analysis of the relevant transitions. For a series of Cu ammine model complexes as well as a comprehensive test set of 12 Cu(I) and 5 Cu(II) complexes, we revisit the dependance of the pre-edge region in Cu K-edge XAS spectra on oxidation state and coordination geometry. While our calculations confirm earlier experimental assignments, we can also reveal additional signatures of the ligand orbitals and identify the underlying orbital interactions. The comprehensive picture revealed by this study will provide a reliable basis for the interpretation of <i>in situ</i> Cu K-edge XAS spectra of catalytic intermediates.

Signal/Noise Ratio and Elemental Detectivity by Eels

1982 ◽  
Vol 40 ◽  
pp. 488-489
Author(s):  
R. F. Egerton
Keyword(s):  
Energy Loss ◽  
Electron Energy ◽  
Elemental Analysis ◽  
Electron Energy Loss Spectroscopy ◽  
Emission Spectroscopy ◽  
X Ray ◽  
Signal Noise ◽  
Characteristic Signal ◽  
Noise Ratio ◽  
Electron Energy Loss

An important parameter governing the sensitivity and accuracy of elemental analysis by electron energy-loss spectroscopy (EELS) or by X-ray emission spectroscopy is the signal/noise ratio of the characteristic signal.

scholarly journals Phosphorus Kβ X-Ray emission spectroscopy detects non-covalent interactions of phosphate biomolecules in situ

2021 ◽  
Author(s):  
Zachary Mathe ◽  
Olivia McCubbin Stepanic ◽  
Sergey Peredkov ◽  
Serena DeBeer
Keyword(s):  
Nucleic Acids ◽  
Emission Spectroscopy ◽  
Adenine Nucleotides ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Phosphate Groups

Phosphorus is ubiquitous in biochemistry, found in the phosphate groups of nucleic acids and the energy-transferring system of adenine nucleotides (e.g. ATP). Kβ X-ray emission spectroscopy (XES) at phosphorus has...

scholarly journals Arsenoplatin-Ferritin Nanocage: Structure and Cytotoxicity

2021 ◽  
Vol 22 (4) ◽  
pp. 1874
Author(s):  
Giarita Ferraro ◽  
Alessandro Pratesi ◽  
Damiano Cirri ◽  
Paola Imbimbo ◽  
Daria Maria Monti ◽  
...  
Keyword(s):  
Biological Activity ◽  
Diffraction Data ◽  
Inductively Coupled Plasma ◽  
Emission Spectroscopy ◽  
Atomic Emission ◽  
Side Chain ◽  
Plasma Atomic Emission ◽  
Average Amount ◽  
X Ray ◽  
Inductively Coupled

Arsenoplatin-1 (AP-1), the prototype of a novel class of metallodrugs containing a PtAs(OH)2 core, was encapsulated within the apoferritin (AFt) nanocage. UV-Vis absorption spectroscopy and inductively coupled plasma-atomic emission spectroscopy measurements confirmed metallodrug encapsulation and allowed us to determine the average amount of AP-1 trapped inside the cage. The X-ray structure of AP-1-encapsulated AFt was solved at 1.50 Å. Diffraction data revealed that an AP-1 fragment coordinates the side chain of a His residue. The biological activity of AP-1-loaded AFt was comparatively tested on a few representative cancer and non-cancer cell lines. Even though the presence of the cage reduces the overall cytotoxicity of AP-1, it improves its selectivity towards cancer cells.

Potential‐Induced Spin Changes in Fe/N/C Electrocatalysts Assessed by In Situ X‐ray Emission Spectroscopy

2021 ◽  
Author(s):  
Viktoriia A. Saveleva ◽  
Kathrin Ebner ◽  
Lingmei Ni ◽  
Grigory Smolentsev ◽  
Daniel Klose ◽  
...  
Keyword(s):  
Emission Spectroscopy ◽  
X Ray
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