Radical Pair and Triplet State Dynamics of a Photosynthetic Reaction-Center Model Embedded in Isotropic Media and Liquid Crystals

1996 ◽  
Vol 118 (42) ◽  
pp. 10228-10235 ◽  
Author(s):  
Kobi Hasharoni ◽  
Haim Levanon ◽  
Scott R. Greenfield ◽  
David, J. Gosztola ◽  
Walter A. Svec ◽  
...  
Keyword(s):  
Liquid Crystals ◽  
Triplet State ◽  
Reaction Center ◽  
Radical Pair ◽  
Photosynthetic Reaction Center ◽  
Isotropic Media

Axially assembled photosynthetic reaction center mimics composed of tetrathiafulvalene, aluminum(iii) porphyrin and fullerene entities

Nanoscale ◽  
2015 ◽  
Vol 7 (28) ◽  
pp. 12151-12165 ◽  
Author(s):  
Prashanth K. Poddutoori ◽  
Gary N. Lim ◽  
Atula S. D. Sandanayaka ◽  
Paul A. Karr ◽  
Osamu Ito ◽  
...  
Keyword(s):  
Reaction Center ◽  
Radical Pair ◽  
Photosynthetic Reaction Center ◽  
Spin Polarized

Vertical supramolecular triads constructed using tetrathiafulvalene (TTF), aluminum(iii) porphyrin (AlPor) and fullerene (C60) generate the spin-polarized radical pair TTF˙+C˙−60.

Spin relaxation of a spin-correlated radical pair P700+A1− in the PSI photosynthetic reaction center

2002 ◽  
Vol 362 (3-4) ◽  
pp. 307-313 ◽  
Author(s):  
S.A Dzuba ◽  
A Kawamori ◽  
N Katsuta ◽  
H Hara ◽  
H Mino ◽  
...  
Keyword(s):  
Reaction Center ◽  
Spin Relaxation ◽  
Radical Pair ◽  
Photosynthetic Reaction Center

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

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