Abstract
Chloride is an essential cofactor in the oxygen-evolution reaction that takes place in photosystem II (PSII). The oxygen-evolving complex (OEC) is oxidized in a linear four-step photocatalytic cycle in which chloride is required for the OEC to advance beyond the S2 state. Here, using density functional theory, we compare the energetics and spin configuration of two different states of the Mn4CaO5 cluster in the S2 state: state A with Mn13+ and B with Mn43+ with and without chloride. The calculations suggest that model B with an S = 5/2 ground state occurs in the chloride-depleted PSII, which may explain the presence of the EPR signal at g = 4.1. Moreover, we use multiconformer continuum electrostatics to study the effect of chloride depletion on the redox potential associated with the S1/S2 and S2/S3 transitions.
| Original language | English |
|---|---|
| Pages (from-to) | 4243-4248 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry B |
| Volume | 120 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - May 12 2016 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Materials Chemistry
- Surfaces, Coatings and Films
Cite this
Effect of Chloride Depletion on the Magnetic Properties and the Redox Leveling of the Oxygen-Evolving Complex in Photosystem II. / Amin, Muhamed; Pokhrel, Ravi; Brudvig, Gary W; Badawi, Ashraf; Obayya, S. S A.
In: Journal of Physical Chemistry B, Vol. 120, No. 18, 12.05.2016, p. 4243-4248.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Effect of Chloride Depletion on the Magnetic Properties and the Redox Leveling of the Oxygen-Evolving Complex in Photosystem II
AU - Amin, Muhamed
AU - Pokhrel, Ravi
AU - Brudvig, Gary W
AU - Badawi, Ashraf
AU - Obayya, S. S A
PY - 2016/5/12
Y1 - 2016/5/12
N2 - Chloride is an essential cofactor in the oxygen-evolution reaction that takes place in photosystem II (PSII). The oxygen-evolving complex (OEC) is oxidized in a linear four-step photocatalytic cycle in which chloride is required for the OEC to advance beyond the S2 state. Here, using density functional theory, we compare the energetics and spin configuration of two different states of the Mn4CaO5 cluster in the S2 state: state A with Mn13+ and B with Mn43+ with and without chloride. The calculations suggest that model B with an S = 5/2 ground state occurs in the chloride-depleted PSII, which may explain the presence of the EPR signal at g = 4.1. Moreover, we use multiconformer continuum electrostatics to study the effect of chloride depletion on the redox potential associated with the S1/S2 and S2/S3 transitions.
AB - Chloride is an essential cofactor in the oxygen-evolution reaction that takes place in photosystem II (PSII). The oxygen-evolving complex (OEC) is oxidized in a linear four-step photocatalytic cycle in which chloride is required for the OEC to advance beyond the S2 state. Here, using density functional theory, we compare the energetics and spin configuration of two different states of the Mn4CaO5 cluster in the S2 state: state A with Mn13+ and B with Mn43+ with and without chloride. The calculations suggest that model B with an S = 5/2 ground state occurs in the chloride-depleted PSII, which may explain the presence of the EPR signal at g = 4.1. Moreover, we use multiconformer continuum electrostatics to study the effect of chloride depletion on the redox potential associated with the S1/S2 and S2/S3 transitions.
UR - http://www.scopus.com/inward/record.url?scp=84969695659&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84969695659&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.6b03545
DO - 10.1021/acs.jpcb.6b03545
M3 - Article
C2 - 27077688
AN - SCOPUS:84969695659
VL - 120
SP - 4243
EP - 4248
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 18
ER -