Abstract
We here precisely analyzed the electronic structures during the oxygen-oxygen (O-O) bond formation of the oxygen-evolving complex (OEC) in photosystem II (PSII) based on the quantum mechanics/molecular mechanics (QM/MM) calculations. Changes in the spin density and the chemical indices derived from the natural orbitals suggested that the O(5)-O(6) bond formation proceeds with a concerted bond breaking of the Mn4-O(5) coupled with the through-bond one-electron transfer from the O(6) site to the Mn4 site (Mn4(IV) → Mn4(III)). This mechanism can be best described as a Concerted Bond Switching (CBS) mechanism, which is a non-radical reaction of the O(5)-O(6) bond formation.
| Original language | English |
|---|---|
| Pages (from-to) | 219-226 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 714 |
| DOIs | |
| Publication status | Published - Jan 16 2019 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II. / Shoji, Mitsuo; Isobe, Hiroshi; Yamaguchi, Kizashi.
In: Chemical Physics Letters, Vol. 714, 16.01.2019, p. 219-226.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II
AU - Shoji, Mitsuo
AU - Isobe, Hiroshi
AU - Yamaguchi, Kizashi
PY - 2019/1/16
Y1 - 2019/1/16
N2 - We here precisely analyzed the electronic structures during the oxygen-oxygen (O-O) bond formation of the oxygen-evolving complex (OEC) in photosystem II (PSII) based on the quantum mechanics/molecular mechanics (QM/MM) calculations. Changes in the spin density and the chemical indices derived from the natural orbitals suggested that the O(5)-O(6) bond formation proceeds with a concerted bond breaking of the Mn4-O(5) coupled with the through-bond one-electron transfer from the O(6) site to the Mn4 site (Mn4(IV) → Mn4(III)). This mechanism can be best described as a Concerted Bond Switching (CBS) mechanism, which is a non-radical reaction of the O(5)-O(6) bond formation.
AB - We here precisely analyzed the electronic structures during the oxygen-oxygen (O-O) bond formation of the oxygen-evolving complex (OEC) in photosystem II (PSII) based on the quantum mechanics/molecular mechanics (QM/MM) calculations. Changes in the spin density and the chemical indices derived from the natural orbitals suggested that the O(5)-O(6) bond formation proceeds with a concerted bond breaking of the Mn4-O(5) coupled with the through-bond one-electron transfer from the O(6) site to the Mn4 site (Mn4(IV) → Mn4(III)). This mechanism can be best described as a Concerted Bond Switching (CBS) mechanism, which is a non-radical reaction of the O(5)-O(6) bond formation.
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UR - http://www.scopus.com/inward/citedby.url?scp=85056716472&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2018.10.041
DO - 10.1016/j.cplett.2018.10.041
M3 - Article
AN - SCOPUS:85056716472
VL - 714
SP - 219
EP - 226
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -