Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: evaluation of the DFT/B3LYP level of theory

Journal of Inorganic Biochemistry
Eduardo M SprovieroVictor S Batista

Abstract

The capabilities and limitations of the Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional are investigated as applied to studies of mixed-valent multinuclear oxomanganese complexes. Benchmark calculations involve the analysis of structural, electronic and magnetic properties of di-, tri- and tetra-nuclear Mn complexes, previously characterized both chemically and spectroscopically, including the di-mu-oxo bridged dimers [Mn(III)Mn(IV)(mu-O)(2)(H(2)O)(2)(terpy)(2)](3+) (terpy=2,2':6,2''-terpyridine) and [Mn(III)Mn(IV)(mu-O)(2)(phen)(4)](3+) (phen=1,10-phenanthroline), the Mn trimer [Mn(3)O(4)(bpy)(4)(H(2)O)(2)](4+) (bpy=2,2'-bipyridine), and the tetramer [Mn(4)O(4)L(6)](+) with L=Ph(2)PO(2)(-). Furthermore, the density functional theory (DFT) B3LYP level is applied to analyze the hydrated Mn(3)O(4)CaMn cluster completely ligated by water, OH(-), Cl(-), carboxylate and imidazole ligands, analogous to the '3+1 Mn tetramer' of the oxygen-evolving complex of photosystem II. It is found that DFT/B3LYP predicts structural and electronic properties of oxomanganese complexes in pre-selected spin-electronic states in very good agreement with X-ray and magnetic experimental data, even when applied in conjunction with rather modest b...Continue Reading

References

Apr 11, 2000·Accounts of Chemical Research·D SchröderH Schwarz
Dec 15, 2000·Biochimica Et Biophysica Acta·J M Peloquin, R D Britt
Apr 16, 1996·Proceedings of the National Academy of Sciences of the United States of America·T A RoelofsM P Klein
Oct 30, 2001·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·A Ghosh, E Steene
Nov 20, 2001·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·R WeissA X Trautwein
Dec 26, 2001·Chemical Reviews·G Frenking, N Fröhlich
Nov 7, 1996·Chemical Reviews·Vittal K. YachandraMelvin P. Klein
Feb 5, 1997·Chemical Reviews·Wolfgang Rüttinger, G. Charles Dismukes
Jun 1, 2002·Current Opinion in Chemical Biology·Per E M Siegbahn
Nov 5, 2002·Current Opinion in Chemical Biology·Sason ShaikDetlef Schröder
Nov 20, 2002·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·Vittal K Yachandra
Jun 24, 2003·Journal of Computational Chemistry·Jon Baker, Peter Pulay
Jan 6, 2004·Inorganic Chemistry·Marcus LundbergPer E M Siegbahn
Feb 7, 2004·Science·Kristina N FerreiraSo Iwata
Apr 22, 2004·Biochimica Et Biophysica Acta·Per E M Siegbahn, Margareta R A Blomberg
Apr 22, 2004·Biochimica Et Biophysica Acta·Kenneth Sauer, Vittal K Yachandra
Aug 11, 2004·Dalton Transactions : an International Journal of Inorganic Chemistry·Paul ChristianRichard E P Winpenny
Aug 12, 2004·The Journal of Chemical Physics·A Daniel Boese, Jan M L Martin
Aug 18, 2004·Inorganic Chemistry·Simon Petrie, Robert Stranger
Sep 9, 2004·Chemical Reviews·Sumitra MukhopadhyayWilliam H Armstrong
Oct 12, 2004·The Journal of Chemical Physics·G L GutsevH Partridge
Mar 9, 2005·Journal of Computational Chemistry·Marcus Lundberg, Per E M Siegbahn
Apr 15, 2005·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Sebastian SinneckerWolfgang Lubitz
Jun 25, 2005·The Journal of Chemical Physics·Marcus Lundberg, Per E M Siegbahn

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Citations

Nov 1, 2007·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·Eduardo M SprovieroVictor S Batista
May 7, 2008·Journal of the American Chemical Society·Eduardo M SprovieroVictor S Batista
May 17, 2008·Photosynthesis Research·Eduardo M SprovieroVictor S Batista
Jul 28, 2009·Photosynthesis Research·Eduardo M SprovieroVictor S Batista
May 12, 2007·Photosynthesis Research·Jan KernAthina Zouni
Jul 25, 2007·Photosynthesis Research·Gernot Renger
Mar 31, 2007·Current Opinion in Structural Biology·Eduardo M SprovieroVictor S Batista
Jul 5, 2012·Proceedings of the National Academy of Sciences of the United States of America·Koji TanakaKizashi Yamaguchi
Mar 13, 2014·The Journal of Physical Chemistry. B·Wooi Yee ChuahTerry J Frankcombe
May 17, 2007·Chemistry : a European Journal·Simon PetrieRon J Pace
Dec 22, 2009·Physical Chemistry Chemical Physics : PCCP·Alex J W ThomMartin Head-Gordon
Feb 25, 2009·Photosynthesis Research·Maylis OrioFrank Neese

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