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RESEARCH PAPER · The Journal of Physical Chemistry A · 2001

Experimental and Theoretical Electron Density Study of the Peroxo Function in Oxoperoxo(pyridine-2,6-dicarboxylato)(hexamethylphosphoramide)molybdenum(VI): Implications for Olefin Epoxidation by Peroxo Transition Metal Complexes

Piero Macchi, A.J. Schultz, Finn Krebs Larsen, Bo B. Iversen

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Experimental and Theoretical Electron Density Study of the Peroxo Function in Oxoperoxo(pyridine-2,6-dicarboxylato)(hexamethylphosphoramide)molybdenum(VI): Implications for Olefin Epoxidation by Peroxo Transition Metal ComplexesOriginalMolybdenum22Investigation of Zr−C, Zr−N, and Potential Agostic Interactions in an Organozirconium Complex by Experimental Electron Density Analysis69Sulfide and Sulfoxide Oxidations by Mono- and Diperoxo Complexes of Molybdenum. A Density Functional Study27Understanding the Hydrogen Bond in Terms of the Location of the Bond Critical Point and the Geometry of the Lone Pairs43Testing theory beyond molecular structure: Electron density distributions of complex molecules11The use of synchrotron radiation in X-ray charge density analysis of coordination complexes68Epoxidations1Structural Studies of Mono‐ and Dimetallic MoVI Complexes − A New Mechanistic Contribution in Catalytic Olefin Epoxidation Provided by Oxazoline Ligands85Synchrotron charge-density studies in materials chemistry: 16 K X-ray charge density of a new magnetic metal-organic framework material, [Mn2(C8H4O4)2(C3H7NO)2]45Why Do Peroxomolybdenum Complexes Chemoselectively Oxidize the Sulfur Centers of Unsaturated Sulfides and Sulfoxides? A DFT Analysis21Synthesis, Physical Properties, Multitemperature Crystal Structure, and 20 K Synchrotron X-ray Charge Density of a Magnetic Metal Organic Framework Structure, Mn3(C8O4H4)3(C5H11ON)279Olefin epoxidation with tert-butyl hydroperoxide catalyzed by MoO2X2L complexes: a DFT mechanistic study100Transition Metal Peroxides. Synthesis and Role in Oxidation Reactions6Crystal Structures of Thermoelectric n- and p-type Ba8Ga16Ge30 Studied by Single Crystal, Multitemperature, Neutron Diffraction, Conventional X-ray Diffraction and Resonant Synchrotron X-ray Diffraction180Mechanism of olefin epoxidation with transition metal peroxo complexes: DFT study35SINGLE CRYSTAL NEUTRON DIFFRACTION FOR THE INORGANIC CHEMIST – A PRACTICAL GUIDE18Synchrotron X‐Ray Charge‐Density Study of Coordination Polymer [Mn(HCOO)2(H2O)2]∞39Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex28Oxiranes and Oxirenes: Monocyclic12Three-membered Rings with Two Oxygen and/or Sulfur Atoms2Molybdenum(VI)-catalysed olefin epoxidation: Structure and reactivity study23Theoretical study on selective oxidation of olefin and alcohol with Mo–peroxo amine complex using “paired interacting orbitals (PIOs)” analysis3Helium cryostat synchrotron charge densities determined using a large CCD detector – the upgraded beamline D3 at DESY2395Mo NMR: a useful tool for structural studies in solution17Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains33Transition Metal Peroxides. Synthesis and Role in Oxidation Reactions2Single Crystal Neutron Diffraction for the Inorganic Chemist—A Practical Guide0Metal−Metal and Metal−Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on the Alkylidyne Cluster Fe3(μ-H)(μ-COMe)(CO)10102Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory29On the Unusual Weak Intramolecular C...C Interactions in Ru3(CO)12: A Case of Bond Path Artifacts Introduced by the Multipole Model?27QTAIM View of Metal–Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters57Testing the Concept of Hypervalency: Charge Density Analysis of K2SO496Experimental Electron Density Studies of Inorganic Materials26Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS112Chemical Bond Characterization of a Mixed-Valence Tri-Cobalt Complex, Co3(μ-admtrz)4(μ-OH)2(CN)6·2H2O15Comparative study of X-ray charge-density data on CoSb340Determination of the electronic and structural configuration of coordination compounds by synchrotron-radiation techniques109Chemical Bonding in a Linear Chromium Metal String Complex29A charge density study of π-delocalization and intermolecular interactions11A density functional theory study of ethylene epoxidation catalyzed by niobium-doped silica14Electron Density Analysis of the “O–O” Charge-Shift Bonding in Rubrene Endoperoxide13Oxidodiperoxidomolybdenum Complexes: Properties and Their Use as Catalysts in Green Oxidations2Experimental and theoretical electron density of intermediates in palladium‐phenanthroline catalyzed carbonylation of amines and reductive carbonylation of nitroarenes9VO(dtpa) Complexes Immobilized on Mesoporous Silica: Structural Characterization and Mechanistic Investigation of Sulfide and Alkene Oxidation Reactions0Implication of oxidant activation on olefin epoxidation catalysed by Molybdenum catalysts with aroylhydrazonato ligands: Experimental and theoretical studies15Synthetic, Electrochemical, DFT, and Synchrotron X-ray Charge-Density Studies on Oxo-centered Triruthenium Clusters Supported by Electron-Withdrawing Carboxylates0

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  2. Investigation of Zr−C, Zr−N, and Potential Agostic Interactions in an Organozirconium Complex by Experimental Electron Density Analysis

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  3. Sulfide and Sulfoxide Oxidations by Mono- and Diperoxo Complexes of Molybdenum. A Density Functional Study

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  4. Understanding the Hydrogen Bond in Terms of the Location of the Bond Critical Point and the Geometry of the Lone Pairs

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  5. Testing theory beyond molecular structure: Electron density distributions of complex molecules

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  6. The use of synchrotron radiation in X-ray charge density analysis of coordination complexes

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  7. Epoxidations

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  8. Structural Studies of Mono‐ and Dimetallic MoVI Complexes − A New Mechanistic Contribution in Catalytic Olefin Epoxidation Provided by Oxazoline Ligands

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    José A. Brito, Montserrat Gómez, Guillermo Muller, Helena Teruel, Jean Claude Clinet, Élisabet Duñach, Miguel Angel Maestro

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  9. Synchrotron charge-density studies in materials chemistry: 16 K X-ray charge density of a new magnetic metal-organic framework material, [Mn2(C8H4O4)2(C3H7NO)2]

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  10. Why Do Peroxomolybdenum Complexes Chemoselectively Oxidize the Sulfur Centers of Unsaturated Sulfides and Sulfoxides? A DFT Analysis

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  11. Synthesis, Physical Properties, Multitemperature Crystal Structure, and 20 K Synchrotron X-ray Charge Density of a Magnetic Metal Organic Framework Structure, Mn3(C8O4H4)3(C5H11ON)2

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  12. Olefin epoxidation with tert-butyl hydroperoxide catalyzed by MoO2X2L complexes: a DFT mechanistic study

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  13. Transition Metal Peroxides. Synthesis and Role in Oxidation Reactions

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  14. Crystal Structures of Thermoelectric n- and p-type Ba8Ga16Ge30 Studied by Single Crystal, Multitemperature, Neutron Diffraction, Conventional X-ray Diffraction and Resonant Synchrotron X-ray Diffraction

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  15. Mechanism of olefin epoxidation with transition metal peroxo complexes: DFT study

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  16. SINGLE CRYSTAL NEUTRON DIFFRACTION FOR THE INORGANIC CHEMIST – A PRACTICAL GUIDE

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  17. Synchrotron X‐Ray Charge‐Density Study of Coordination Polymer [Mn(HCOO)2(H2O)2]∞

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  18. Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex

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  19. Oxiranes and Oxirenes: Monocyclic

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  20. Three-membered Rings with Two Oxygen and/or Sulfur Atoms

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  21. Molybdenum(VI)-catalysed olefin epoxidation: Structure and reactivity study

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  22. Theoretical study on selective oxidation of olefin and alcohol with Mo–peroxo amine complex using “paired interacting orbitals (PIOs)” analysis

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  23. Helium cryostat synchrotron charge densities determined using a large CCD detector – the upgraded beamline D3 at DESY

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  24. 95Mo NMR: a useful tool for structural studies in solution

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  25. Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains

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  26. Transition Metal Peroxides. Synthesis and Role in Oxidation Reactions

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  27. Single Crystal Neutron Diffraction for the Inorganic Chemist—A Practical Guide

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  29. Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory

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  30. On the Unusual Weak Intramolecular C...C Interactions in Ru3(CO)12: A Case of Bond Path Artifacts Introduced by the Multipole Model?

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  31. QTAIM View of Metal–Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters

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  32. Testing the Concept of Hypervalency: Charge Density Analysis of K2SO4

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  34. Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS

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  35. Chemical Bond Characterization of a Mixed-Valence Tri-Cobalt Complex, Co3(μ-admtrz)4(μ-OH)2(CN)6·2H2O

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  36. Comparative study of X-ray charge-density data on CoSb3

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  37. Determination of the electronic and structural configuration of coordination compounds by synchrotron-radiation techniques

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  39. A charge density study of π-delocalization and intermolecular interactions

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  41. Electron Density Analysis of the “O–O” Charge-Shift Bonding in Rubrene Endoperoxide

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  43. Experimental and theoretical electron density of intermediates in palladium‐phenanthroline catalyzed carbonylation of amines and reductive carbonylation of nitroarenes

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  44. VO(dtpa) Complexes Immobilized on Mesoporous Silica: Structural Characterization and Mechanistic Investigation of Sulfide and Alkene Oxidation Reactions

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