Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Å X-ray resolution

International Journal of Quantum Chemistry

Volumn 112, Issue 1, 2012, Pages 253-276

  Saito, T ^a   Yamanaka, S ^a   Kanda, K ^a   Isobe, H ^a   Takano, Y ^a   Shigeta, Y ^a   Umena, Y ^b   Kawakami, K ^c   Shen, J R ^c   Kamiya, N ^b   Okumura, M ^a   Shoji, M ^d   Yoshioka, Y ^e   Yamaguchi, K ^f  

^a OSAKA UNIVERSITY   (Japan)

^b Osaka Prefecture University   (Japan)

^c OKAYAMA UNIVERSITY   (Japan)

^d UNIVERSITY OF TSUKUBA   (Japan)

^e MIE UNIVERSITY   (Japan)

^f TOYOTA PHYSICAL AND CHEMICAL RESEARCH INSTITUTE   (Japan)

Author keywords

ab initio study; manganese cluster; photosystem II

Indexed keywords

AB INITIO STUDY; ACTIVE SITE; BOND FORMATION; BOND ORDERS; CHEMICAL INDICES; CLOSED SHELLS; COMPUTATIONAL RESULTS; D-ELECTRONS; DIRADICALS; ELECTRON RELEASE; ENERGY OPTIMIZATION; HEURISTIC PRINCIPLE; HYDROGEN BONDING NETWORK; MANGANESE CLUSTER; NATURAL ORBITALS; ORBITAL OVERLAP; ORBITALS; OXYGEN-EVOLVING COMPLEXES; PHOTOSYSTEM II; PROTON RELEASE; REACTION MECHANISM; SPIN DENSITIES; THEORETICAL MODELING; TRANSITION STRUCTURES; WATER SPLITTING REACTIONS; X-RAY DIFFRACTION STRUCTURE; X-RAY STRUCTURE; XRD STRUCTURE;

BOND STRENGTH (CHEMICAL); CALCULATIONS; CHEMICAL ANALYSIS; MANGANESE; MOLECULAR ORBITALS; OPTIMIZATION; OXYGEN; PROTONS; REFINING; X RAY DIFFRACTION;

REACTION INTERMEDIATES;

EID: 80855130740     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23218     Document Type: Conference Paper

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