scholarly journals Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Calculations on Mo(IV) and Mo(VI)═O Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in DMSO Reductase and Related Functional Analogues

2010 ◽  
Vol 132 (24) ◽  
pp. 8359-8371 ◽  
Author(s):  
Adam L. Tenderholt ◽  
Jun-Jieh Wang ◽  
Robert K. Szilagyi ◽  
Richard H. Holm ◽  
Keith O. Hodgson ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dmso Reductase ◽  
X Ray ◽  
Oxo Transfer ◽  
X Ray Absorption

Electronic structure of S-nitrosothiols from sulfur K-edge X-ray absorption spectroscopy

2011 ◽  
Vol 89 (2) ◽  
pp. 93-97 ◽  
Author(s):  
Vlad Martin-Diaconescu ◽  
Inna Perepichka ◽  
D. Scott Bohle ◽  
Pierre Kennepohl
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Models ◽  
Nitroso Group ◽  
X Ray ◽  
X Ray Absorption

Sulfur K-edge X-ray absorption spectroscopy (S K-edge XAS) was applied to investigate the electronic structure of primary and tertiary S-nitrosothiols. Our experimental data, supported by density functional calculations, indicate that changes at Cα affect the S-nitroso group through both inductive and direct orbital effects. Furthermore, our data are consistent with a weakening of the S–N bond in tertiary S-nitrosothiols as compared to their primary S-nitroso analogues. These results support existing computational models and suggest that the reactivity of S-nitrosothiols is not dominated by the electronics of the S–N bond.

X-ray absorption spectroscopy and density functional analysis of the Fe3+ distribution profile on Al sites in a chrysoberyl crystal, BeAl2O4:Fe3+

2016 ◽  
Vol 49 (2) ◽  
pp. 385-388 ◽  
Author(s):  
Kanokwan Kanchiang ◽  
Atipong Bootchanont ◽  
Janyaporn Witthayarat ◽  
Sittichain Pramchu ◽  
Panjawan Thanasuthipitak ◽  
...  
Keyword(s):  
Optical Properties ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Distribution Profile ◽  
Laser Applications ◽  
Edge Structure ◽  
X Ray ◽  
Site Distribution ◽  
X Ray Absorption

Chrysoberyl is one of the most interesting minerals for laser applications, widely used for medical purposes, as it exhibits higher laser performance than other materials. Although its utilization has been vastly expanded, the location of transition metal impurities, especially the iron that is responsible for chrysoberyl's special optical properties, is not completely understood. The full understanding and control of these optical properties necessitates knowledge of the precise location of the transition metals inside the structure. Therefore, synchrotron X-ray absorption spectroscopy (XAS), a local structural probe sensitive to the different local geometries, was employed in this work to determine the site occupation of the Fe3+ cation in the chrysoberyl structure. An Fe K-edge X-ray absorption near-edge structure (XANES) simulation was performed in combination with density functional theory calculations of Fe3+ cations located at different locations in the chrysoberyl structure. The simulated spectra were then qualitatively compared with the measured XANES features. The comparison indicates that Fe3+ is substituted on the two different Al2+ octahedral sites with the proportion 60% on the inversion site and 40% on the reflection site. The accurate site distribution of Fe3+ obtained from this work provides useful information on the doping process for improving the efficiency of chrysoberyl as a solid-state laser material.

Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe2IrSi alloy

2021 ◽  
Author(s):  
Lalrinkima ◽  
C. E. Ekuma ◽  
T. C. Chibueze ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Full Heusler

The electronic, magnetic, structural, vibrational, and X-ray absorption spectroscopy of inverse full-Heusler Fe2IrSi alloy has been studied from density functional theory (DFT). The XA-phase with FM-configuration is the most stable one, structurally and thermodynamically.

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

2013 ◽  
Vol 15 (48) ◽  
pp. 20911 ◽  
Author(s):  
Frederico A. Lima ◽  
Ragnar Bjornsson ◽  
Thomas Weyhermüller ◽  
Perumalreddy Chandrasekaran ◽  
Pieter Glatzel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

2008 ◽  
Vol 47 (12) ◽  
pp. 5365-5371 ◽  
Author(s):  
Stosh A. Kozimor ◽  
Ping Yang ◽  
Enrique R. Batista ◽  
Kevin S. Boland ◽  
Carol J. Burns ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Group Iv ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

scholarly journals The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory

2016 ◽  
Vol 18 (4) ◽  
pp. 2887-2895 ◽  
Author(s):  
Thomas Dumas ◽  
Dominique Guillaumont ◽  
Clara Fillaux ◽  
Andreas Scheinost ◽  
Philippe Moisy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Prussian Blue ◽  
Absorption Spectroscopy ◽  
Chemical Bonding ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Orbital Mixing ◽  
Prussian Blue Analogs ◽  
X Ray Absorption

Multi-edge soft X-ray absorption spectroscopy is used to probe orbital mixing in actinide and lanthanide Prussian blue analogs.

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