DFT Calculations of EPR Hyperfine Coupling Tensors

2004 ◽  
pp. 461-482 ◽  
Author(s):  
Markéta L. Munzarová
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling

EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F

2005 ◽  
Vol 33 (1) ◽  
pp. 7-11 ◽  
Author(s):  
M. van Gastel ◽  
C. Fichtner ◽  
F. Neese ◽  
W. Lubitz
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Epr Spectra ◽  
Desulfovibrio Vulgaris ◽  
Aerobic Conditions ◽  
Isolation And Purification ◽  
Bridging Ligand ◽  
Exchangeable Proton ◽  
Activation Times ◽  
Epr Experiments

Isolation and purification of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F under aerobic conditions leads to a mixture of two states, Ni-A (unready) and Ni-B (ready). The two states are distinguished by different activation times and different EPR spectra. HYSCORE and ENDOR data and DFT calculations show that both states have an exchangeable proton, albeit with a different 1H hyperfine coupling. This proton is assigned to the bridging ligand between Ni and Fe. For Ni-B, a hydroxo ligand is found. For Ni-A, either a hydroxo in a different orientation or a hydroperoxo-bridging ligand is present.

The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) as Powder or Single Crystal

2017 ◽  
Vol 72 (11) ◽  
pp. 985-994 ◽  
Author(s):  
Chang-Chun Ding ◽  
Shao-Yi Wu ◽  
Yong-Qiang Xu ◽  
Li-Juan Zhang ◽  
Zhi-Hong Zhang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Density Functional ◽  
Hyperfine Coupling ◽  
Basis Sets ◽  
Functional Theory ◽  
Frequency Shifts ◽  
Paddle Wheel ◽  
Epr Parameters ◽  
Mayer Bond Order

AbstractDensity functional theory (DFT) calculations of the structures and the Cu2+g factors (gx, gy and gz ) and hyperfine coupling tensor A (Ax , Ay and Az ) were performed for the paddle-wheel (PW)-type binuclear copper(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) powder and single crystal. Calculations were carried out with the ORCA software using the functionals BHandHlyp, B3P86 and B3LYP with five different basis sets: 6-311g, 6-311g(d,p), VTZ, def-2 and def2-TZVP. Results were tested by the MPAD analysis to find the most suitable functional and basis sets. The electronic structure and covalency between copper and oxygen were investigated by the electron localisation function and the localised orbital locator as well as the Mayer bond order for the [CuO5] group. The optical spectra were theoretically calculated by the time-dependent DFT module and plotted by the Multiwfn program for the [CuO5] group and reasonably associated with the local structure in the vicinity of the central ion copper. In addition, the interactions between the OCNH2CH3, NH3 and H2O molecules and the uncoordinated PW copper(II) complex were studied, and the corresponding adsorption energies, the frequency shifts with respect to the free molecules and the changes of the Cu–Cu distances were calculated and compared with the relevant systems.

scholarly journals Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

2017 ◽  
Vol 24 (20) ◽  
pp. 5124-5133 ◽  
Author(s):  
Pi A. B. Haase ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Jesper Bendix ◽  
Stephan P. A. Sauer
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft
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