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Toward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies

Date

Authors

Jaszewski, Adrian

Petrie, Simon

Pace, Ronald

Stranger, Robert

Publisher

Wiley-VCH Verlag GMBH

Abstract

Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations are reported on three sets of isomeric models of the {Mn4/Ca} water-oxidizing complex of photosystem II (PS II), which share the general formula [CaMn4O4(N2C3H4)(RCOO)6]qa.(H2O)n

Keywords

Keywords: Computational results; Density-functional calculations; Different geometry; K-edge energy; Mn atoms; Mn clusters; Mn oxidation; Oxidation state; Photosystem II; Photosystems; Research groups; S state; Time-dependent DFT; XANES; Atoms; Density functional t density functional calculations; manganese; photosynthesis; X-ray spectroscopy; XANES

URI

http://hdl.handle.net/1885/59030

Collections

ANU Research Publications

Source

Chemistry, A European Journal

Type

Journal article

DOI

10.1002/chem.201001996

Restricted until

2037-12-31

Downloads

File

Description

01_Jaszewski_Toward_the_Assignment_of_the_2011.pdf (589.58 KB)