Mn K-edge X-ray absorption studies of mononuclear Mn(III)–hydroxo complexes

[1]  C. Cramer,et al.  Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand. , 2017, Inorganic chemistry.

[2]  Timothy A. Jackson,et al.  Steric and Electronic Influence on Proton-Coupled Electron-Transfer Reactivity of a Mononuclear Mn(III)-Hydroxo Complex. , 2016, Inorganic chemistry.

[3]  Timothy A. Jackson,et al.  Formation, Characterization, and O-O Bond Activation of a Peroxomanganese(III) Complex Supported by a Cross-Clamped Cyclam Ligand. , 2016, Inorganic chemistry.

[4]  Yang Chen,et al.  Crystal Structure of Manganese Lipoxygenase of the Rice Blast Fungus Magnaporthe oryzae* , 2016, The Journal of Biological Chemistry.

[5]  S. DeBeer,et al.  X-ray Absorption and Emission Study of Dioxygen Activation by a Small-Molecule Manganese Complex. , 2015, Inorganic chemistry.

[6]  K. Hodgson,et al.  A high-resolution XAS study of aqueous Cu(II) in liquid and frozen solutions: pyramidal, polymorphic, and non-centrosymmetric. , 2015, The Journal of chemical physics.

[7]  E. Oliw,et al.  Kinetic investigation of the rate-limiting step of manganese- and iron-lipoxygenases. , 2014, Archives of biochemistry and biophysics.

[8]  Timothy A. Jackson,et al.  Saturation kinetics in phenolic O-H bond oxidation by a mononuclear Mn(III)-OH complex derived from dioxygen. , 2014, Inorganic chemistry.

[9]  Timothy A. Jackson,et al.  Mn K-Edge X-ray Absorption Studies of Oxo- and Hydroxo-manganese(IV) Complexes: Experimental and Theoretical Insights into Pre-Edge Properties , 2014, Inorganic chemistry.

[10]  J. Yano,et al.  Mn4Ca Cluster in Photosynthesis: Where and How Water is Oxidized to Dioxygen , 2014, Chemical reviews.

[11]  Frank Neese,et al.  The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy. , 2013, Inorganic chemistry.

[12]  M. Coggins,et al.  Synthesis and structural characterization of a series of Mn(III)OR complexes, including a water-soluble Mn(III)OH that promotes aerobic hydrogen-atom transfer. , 2013, Inorganic chemistry.

[13]  A. Zouni,et al.  Structural Changes of the Oxygen-evolving Complex in Photosystem II during the Catalytic Cycle* , 2013, The Journal of Biological Chemistry.

[14]  Timothy A. Jackson,et al.  Spectroscopic properties and reactivity of a mononuclear oxomanganese(IV) complex. , 2013, Chemical communications.

[15]  F. Neese,et al.  Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compounds. , 2012, Inorganic chemistry.

[16]  Marcin Wojdyr,et al.  Fityk: a general-purpose peak fitting program , 2010 .

[17]  L. Que,et al.  A synthetic high-spin oxoiron(IV) complex: generation, spectroscopic characterization, and reactivity. , 2009, Angewandte Chemie.

[18]  Takehiro Ohta,et al.  Axial ligand effects on the geometric and electronic structures of nonheme oxoiron(IV) complexes. , 2008, Journal of the American Chemical Society.

[19]  Frank Neese,et al.  Prediction of iron K-edge absorption spectra using time-dependent density functional theory. , 2008, The journal of physical chemistry. A.

[20]  V. Pecoraro,et al.  In search of elusive high-valent manganese species that evaluate mechanisms of photosynthetic water oxidation. , 2008, Inorganic chemistry.

[21]  G. Brudvig,et al.  Water-splitting chemistry of photosystem II. , 2006, Chemical reviews.

[22]  U. Ryde,et al.  Structure of reduced and oxidized manganese superoxide dismutase: a combined computational and experimental approach. , 2006, The journal of physical chemistry. B.

[23]  Frank Neese,et al.  Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). , 2006, The journal of physical chemistry. A.

[24]  F. Weigend,et al.  Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.

[25]  Uwe Bergmann,et al.  X-ray damage to the Mn4Ca complex in single crystals of photosystem II: a case study for metalloprotein crystallography. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[26]  M Newville,et al.  ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. , 2005, Journal of synchrotron radiation.

[27]  Adam P. Cole,et al.  C-H activation by a mononuclear manganese(III) hydroxide complex: synthesis and characterization of a manganese-lipoxygenase mimic? , 2005, Journal of the American Chemical Society.

[28]  E. Solomon,et al.  Metal and ligand K-edge XAS of organotitanium complexes: metal 4p and 3d contributions to pre-edge intensity and their contributions to bonding. , 2005, Journal of the American Chemical Society.

[29]  Mi Hee Lim,et al.  Structural insights into nonheme alkylperoxoiron(III) and oxoiron(IV) intermediates by X-ray absorption spectroscopy. , 2004, Journal of the American Chemical Society.

[30]  Frank Neese,et al.  An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix , 2003, J. Comput. Chem..

[31]  M. Sahlin,et al.  Kinetics of Manganese Lipoxygenase with a Catalytic Mononuclear Redox Center* , 2000, The Journal of Biological Chemistry.

[32]  Benjamin T. Miller,et al.  A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation , 1999 .

[33]  So Hirata,et al.  Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character , 1999 .

[34]  Christoph van Wüllen,et al.  Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations , 1998 .

[35]  E. Oliw,et al.  Manganese Lipoxygenase , 1998, The Journal of Biological Chemistry.

[36]  S. Weintraub,et al.  Multinuclear Paramagnetic NMR Spectra and Solid State X-ray Crystallographic Characterization of Manganese(III) Schiff-Base Complexes , 1997 .

[37]  K. Hodgson,et al.  A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes , 1997 .

[38]  A. Schäfer,et al.  Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .

[39]  Evert Jan Baerends,et al.  Relativistic regular two‐component Hamiltonians , 1993 .

[40]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[41]  Hans W. Horn,et al.  Fully optimized contracted Gaussian basis sets for atoms Li to Kr , 1992 .

[42]  John J. Rehr,et al.  Theoretical X-ray Absorption Fine Structure Standards , 1991 .

[43]  C. Bull,et al.  Kinetic studies of superoxide dismutases: properties of the manganese-containing protein from Thermus thermophilus , 1991 .

[44]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[45]  K. Hodgson,et al.  X-ray absorption edge determination of the oxidation state and coordination number of copper: application to the type 3 site in Rhus vernicifera laccase and its reaction with oxygen , 1987 .

[46]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[47]  Axel D. Becke,et al.  Density Functional Calculations of Molecular Bond Energies , 1986 .

[48]  Frank Neese,et al.  The ORCA program system , 2012 .

[49]  B. J. Gaffney,et al.  Assignment of EPR transitions in a manganese-containing lipoxygenase and prediction of local structure , 2001, Applied magnetic resonance.