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Structural, Magnetic Coupling and Oxidation State Trends in Models of the CaMn4 Cluster in Photosystem II

Date

Authors

Petrie, Simon

Stranger, Robert

Pace, Ronald

Publisher

Wiley-VCH Verlag GMBH

Abstract

Density functional theory calculations are reported on a set of isomeric structures I, II and III that share the structural formula [CaMn 4C9H10N2O16] q+·(H2O)3 (q = -l, 0, 1, 2, 3). Species I has a skeletal structure, which has been previously identifie

Keywords

Keywords: Magnetic couplings; Probability density function; Density functional calculations; EXAFS spectroscopy; Metalloprotetns; Mixed-valent compounds; Photosystem II; Density functional theory Density functional calculations; EXAFS spectroscopy; Metalloprotetns; Mixed-valent compounds; Photosystem II

URI

http://hdl.handle.net/1885/38804

Collections

ANU Research Publications

Source

Chemistry, A European Journal

Type

Journal article

DOI

10.1002/chem.200701865

Restricted until

2037-12-31

Downloads

File

Description

01_Petrie_Structural,_Magnetic_Coupling_2008.pdf (555.35 KB)