Density Functional Calculations of 55Mn, 14N and 13C Electron Paramagnetic Resonance Parameters Support an Energetically Feasible Model System for the S2 State of the Oxygen-Evolving Complex of Photosystem II

2010 ◽  
Vol 16 (34) ◽  
pp. 10424-10438 ◽  
Author(s):  
Sandra Schinzel ◽  
Johannes Schraut ◽  
Alexei V. Arbuznikov ◽  
Per E. M. Siegbahn ◽  
Martin Kaupp
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Photosystem Ii ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Model System ◽  
Oxygen Evolving Complex ◽  
Paramagnetic Resonance ◽  
S2 State ◽  
Oxygen Evolving ◽  
Electron Paramagnetic

Hyperfine tensors for a model system for the oxygen evolving complex of photosystem II: calculation of the anisotropy shift that occurs beyond the strong exchange limit

2019 ◽  
Vol 21 (41) ◽  
pp. 22902-22909
Author(s):  
Christine Mehlich ◽  
Christoph van Wüllen
Keyword(s):  
Photosystem Ii ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Mixed Valence ◽  
Model System ◽  
Manganese Complex ◽  
Broken Symmetry ◽  
Oxygen Evolving Complex ◽  
Strong Exchange ◽  
Oxygen Evolving

Broken-symmetry density functional calculations have been used to calculate effective 55Mn hyperfine (A) tensors for a mixed-valence tetranuclear manganese complex, a model system for the S2 state of the oxygen-evolving complex of photosystem II.

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