Electronic Structure of the [Tris(dithiolene)chromium]z(z= 0, 1−, 2−, 3−) Electron Transfer Series and Their Manganese(IV) Analogues. An X-ray Absorption Spectroscopic and Density Functional Theoretical Study

2009 ◽  
Vol 48 (13) ◽  
pp. 5829-5847 ◽  
Author(s):  
Priyabrata Banerjee ◽  
Stephen Sproules ◽  
Thomas Weyhermüller ◽  
Serena DeBeer George ◽  
Karl Wieghardt
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
X Ray ◽  
X Ray Absorption

Six-Membered Electron Transfer Series [V(dithiolene)3]z(z= 1+, 0, 1−, 2−, 3−, 4−). An X-ray Absorption Spectroscopic and Density Functional Theoretical Study

2010 ◽  
Vol 49 (11) ◽  
pp. 5241-5261 ◽  
Author(s):  
Stephen Sproules ◽  
Thomas Weyhermüller ◽  
Serena DeBeer ◽  
Karl Wieghardt
Keyword(s):  
Electron Transfer ◽  
Density Functional ◽  
Theoretical Study ◽  
X Ray ◽  
X Ray Absorption

Electronic and Molecular Structures of the Members of the Electron Transfer Series [Cr(tbpy)3]n(n= 3+, 2+, 1+, 0): An X-ray Absorption Spectroscopic and Density Functional Theoretical Study

2011 ◽  
Vol 50 (24) ◽  
pp. 12446-12462 ◽  
Author(s):  
Christopher C. Scarborough ◽  
Stephen Sproules ◽  
Thomas Weyhermüller ◽  
Serena DeBeer ◽  
Karl Wieghardt
Keyword(s):  
Electron Transfer ◽  
Density Functional ◽  
Theoretical Study ◽  
Molecular Structures ◽  
X Ray ◽  
X Ray Absorption

Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Correlations

2012 ◽  
Vol 134 (35) ◽  
pp. 14408-14422 ◽  
Author(s):  
Scott R. Daly ◽  
Jason M. Keith ◽  
Enrique R. Batista ◽  
Kevin S. Boland ◽  
David L. Clark ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Time Dependent ◽  
Minor Actinide ◽  
Functional Theory ◽  
X Ray ◽  
Structure Correlations ◽  
X Ray Absorption ◽  
Dependent Density

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.

scholarly journals The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)2]

2018 ◽  
Vol 0 (0) ◽  
Author(s):  
Xin Zhang ◽  
Sai Mu ◽  
Yang Liu ◽  
Jian Luo ◽  
Jian Zhang ◽  
...  
Keyword(s):  
Magnetic Susceptibility ◽  
Electronic Structure ◽  
Temperature Dependence ◽  
Absorption Spectroscopy ◽  
Spin State ◽  
Density Functional ◽  
Correlation Energy ◽  
High Spin State ◽  
X Ray ◽  
X Ray Absorption

Abstract The unoccupied electronic structure of the spin crossover molecule cobalt (II) N-(2-pyrazylcarbonyl)-2-pyrazinecarboxamide, [Co(dpzca)2] was investigated, using X-ray absorption spectroscopy (XAS) and compared with magnetometry (SQUID) measurements. The temperature dependence of the XAS and molecular magnetic susceptibility χmT are in general agreement for [Co(dpzca)2], and consistent with density functional theory (DFT). This agreement of magnetic susceptibility and X-ray absorption spectroscopy provides strong evidence that the changes in magnetic moment can be ascribed to changes in electronic structure. Calculations show the choice of Coulomb correlation energy U has a profound effect on the electronic structure of the low spin state, but has little influence on the electronic structure of the high spin state. In the temperature dependence of the XAS, there is also evidence of an X-ray induced excited state trapping for [Co(dpzca)2] at 15 K.

Electronic structure of twisted and planar rubrene molecules: a density functional study

2018 ◽  
Vol 20 (27) ◽  
pp. 18623-18629 ◽  
Author(s):  
T. Mukherjee ◽  
Sumona Sinha ◽  
M. Mukherjee
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Of States ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Functional Study ◽  
Functional Theory ◽  
X Ray ◽  
Homo And Lumo ◽  
X Ray Absorption

X-ray absorption spectra (XAS), the density of states (DOS) and the electron density distribution of the HOMO and LUMO for flat and twisted rubrene molecules have been calculated using density functional theory (DFT).

NEXAFS and XPS studies of nitrosyl chloride

2015 ◽  
Vol 17 (14) ◽  
pp. 9040-9048 ◽  
Author(s):  
Luca Schio ◽  
Cui Li ◽  
Susanna Monti ◽  
Peter Salén ◽  
Vasyl Yatsyna ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Gas Phase ◽  
Theoretical Study ◽  
Nitrosyl Chloride ◽  
X Ray ◽  
Absorption Fine ◽  
Nexafs Spectroscopy ◽  
X Ray Absorption

The electronic structure of nitrosyl chloride (ClNO) has been investigated in the gas phase by X-ray Photoelectron (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy at the Cl 2p, Cl 2s, N 1s and O 1s edges in a combined experimental and theoretical study.

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