Abstract
Full geometry optimizations of ([CaMn4O4(CH3COO)8(py)(CH3COOH)2], (py: pyridine) (1)) were performed at the UB3LYP theoretical level. 1 is a theoretical model for the synthetic model ([CaMn4O4(ButCOO)8(py)(ButCOOH)2], (But: t-butyl) (2)) which closely mimicks the native oxygen evolving complex (OEC) in photosystem II. It was shown that the X-ray structure of 2 was well reproduced by 1 in the (Mn1(III), Mn2(IV), Mn3(IV), Mn4(III)) valence state with the unprotonated O5 (O5 = O2-), and two different valence states were obtained in the one-electron oxidized state. Importance of the Jahn-Teller effect of the Mn(III) site for the structural deformations was presented.
| Original language | English |
|---|---|
| Pages (from-to) | 23-30 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 640 |
| DOIs | |
| Publication status | Published - Nov 1 2015 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
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Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II. / Shoji, Mitsuo; Isobe, Hiroshi; Nakajima, Takahito; Yamaguchi, Kizashi.
In: Chemical Physics Letters, Vol. 640, 01.11.2015, p. 23-30.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II
AU - Shoji, Mitsuo
AU - Isobe, Hiroshi
AU - Nakajima, Takahito
AU - Yamaguchi, Kizashi
PY - 2015/11/1
Y1 - 2015/11/1
N2 - Full geometry optimizations of ([CaMn4O4(CH3COO)8(py)(CH3COOH)2], (py: pyridine) (1)) were performed at the UB3LYP theoretical level. 1 is a theoretical model for the synthetic model ([CaMn4O4(ButCOO)8(py)(ButCOOH)2], (But: t-butyl) (2)) which closely mimicks the native oxygen evolving complex (OEC) in photosystem II. It was shown that the X-ray structure of 2 was well reproduced by 1 in the (Mn1(III), Mn2(IV), Mn3(IV), Mn4(III)) valence state with the unprotonated O5 (O5 = O2-), and two different valence states were obtained in the one-electron oxidized state. Importance of the Jahn-Teller effect of the Mn(III) site for the structural deformations was presented.
AB - Full geometry optimizations of ([CaMn4O4(CH3COO)8(py)(CH3COOH)2], (py: pyridine) (1)) were performed at the UB3LYP theoretical level. 1 is a theoretical model for the synthetic model ([CaMn4O4(ButCOO)8(py)(ButCOOH)2], (But: t-butyl) (2)) which closely mimicks the native oxygen evolving complex (OEC) in photosystem II. It was shown that the X-ray structure of 2 was well reproduced by 1 in the (Mn1(III), Mn2(IV), Mn3(IV), Mn4(III)) valence state with the unprotonated O5 (O5 = O2-), and two different valence states were obtained in the one-electron oxidized state. Importance of the Jahn-Teller effect of the Mn(III) site for the structural deformations was presented.
UR - http://www.scopus.com/inward/record.url?scp=84944739230&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84944739230&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2015.10.006
DO - 10.1016/j.cplett.2015.10.006
M3 - Article
AN - SCOPUS:84944739230
VL - 640
SP - 23
EP - 30
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -