Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

Mitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, Kizashi Yamaguchi

Research output: Contribution to journalArticle

11 Citations (Scopus)

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 languageEnglish
Pages (from-to)23-30
Number of pages8
JournalChemical Physics Letters
Volume640
DOIs
Publication statusPublished - Nov 1 2015

Fingerprint

Photosystem II Protein Complex
Oxygen
valence
Jahn-Teller effect
optimization
Geometry
oxygen
geometry
electron states
Electron energy levels
pyridines
X rays
x rays
pyridine

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

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 journalArticle

@article{88f387b949354600a1f0f75d702b065a,
title = "Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II",
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.",
author = "Mitsuo Shoji and Hiroshi Isobe and Takahito Nakajima and Kizashi Yamaguchi",
year = "2015",
month = "11",
day = "1",
doi = "10.1016/j.cplett.2015.10.006",
language = "English",
volume = "640",
pages = "23--30",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

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

VL - 640

SP - 23

EP - 30

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -