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RESEARCH PAPER · The Journal of Physical Chemistry A · 2005

Photoelectron Spectroscopy of Doubly and Singly Charged Group VIB Dimetalate Anions: M2O72-, MM‘O72-, and M2O7- (M, M‘ = Cr, Mo, W)

Hua‐Jin Zhai, Xin Huang, Tom Waters, Xue‐Bin Wang, Richard A. J. O’Hair, Anthony G. Wedd, Lai‐Sheng Wang

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Photoelectron Spectroscopy of Doubly and Singly Charged Group VIB Dimetalate Anions: M2O72-, MM‘O72-, and M2O7- (M, M‘ = Cr, Mo, W)OriginalOrganic gas-phase ion chemistry8Photoelectron Spectroscopy of Doubly and Singly Charged Group VIB Dimetalate Anions: M2O72‐, MM′O72‐, and M2O7‐ (M, M′: Cr, Mo, W).0Spectroscopic and Computational Studies of Co1+Cobalamin: Spectral and Electronic Properties of the “Superreduced” B12 Cofactor94Carbon−Cobalt Bond Distance and Bond Cleavage in One-Electron Reduced Methylcobalamin: A Failure of the Conventional DFT Method23Photoelectron Spectroscopy of Free Multiply Charged Keggin Anions α-[PM12O40]3- (M = Mo, W) in the Gas Phase30Probing the electronic properties of dichromium oxide clusters Cr2On− (n=1–7) using photoelectron spectroscopy49Small gas-phase dianions of Zn 3 O 4 2− , Zn 4 O 5 2− , CuZn 2 O 4 2− , Si 2 GeO 6 2− , Ti 2 O 5 2− and Ti 3 O 7 2−4Reductive Cleavage Mechanism of Methylcobalamin: Elementary Steps of Co−C Bond Breaking49Photodissociation of Chromium Oxide Cluster Cations44Probing the Electronic Structure of Early Transition-Metal Oxide Clusters: Polyhedral Cages of (V2O5)n- (n = 2−4) and (M2O5)2- (M = Nb, Ta)115DFT Study of Co−C Bond Cleavage in the Neutral and One-Electron-Reduced Alkyl−Cobalt(III) Phthalocyanines31Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n− and (CrO3)n (n = 1–5): Photoelectron Spectroscopy and Density Functional Calculations106Photodissociation of Iron Oxide Cluster Cations68Photoelectron spectroscopy of anions at 118.2nm: Observation of high electron binding energies in superhalogens MCl4− (M=Sc, Y, La)75On the intrinsic stability of the isolated dichromate dianion: Collision activated dissociation of a multiply charged anion via electron detachment8Intrinsic Gas-Phase Reactivity toward Methanol of Trinuclear Tungsten W3S4 Complexes Bearing W−X (X = Br, OH) Groups18Electrospray Ionization Based Methods for the Generation of Polynuclear Oxo- and Hydroxo Group 6 Anions in the Gas-Phase18Gas-Phase Fragmentation of Polyoxotungstate Anions45Electronic structures of MoWOy− and MoWOy determined by anion photoelectron spectroscopy and DFT calculations42Accurate Thermochemistry for Transition Metal Oxide Clusters169Structures of MoxW(3−x)O6 (x=–3) anion and neutral clusters determined by anion photoelectron spectroscopy and density functional theory calculations38Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes382Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M3O8and M3O8−(M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations67Tetratungsten Oxide Clusters W4On−/0 (n = 10−13): Structural Evolution and Chemical Bonding26Disparate product distributions observed in Mo(3−x)WxOy− (x=–3; y=3–9) reactions with D2O and CO234Transition metal oxide clusters with character of oxygen-centered radical: a DFT study126Sulfur-Based Redox Reactions in Mo3S74+ and Mo3S44+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study11Characterization of Mononuclear Oxygen-Centered Radical (O−•) in Zr2O8−Cluster34Synergy between theory and experiment in structure resolution of low-dimensional oxides102Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters21Probing the electronic structure of early transition metal oxide clusters: Molecular models towards mechanistic insights into oxide surfaces and catalysis102Connecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clusters46Self-assembly of a family of macrocyclic polyoxotungstates with emergent material properties57Molybdenum Oxides versus Molybdenum Sulfides: Geometric and Electronic Structures of Mo3Xy− (X = O, S and y = 6, 9) Clusters31Electronic Properties and Chemical Bonding of O-Rich Clusters MM′O7 − (M, M′ = V, Nb, Ta)1Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Nin (n = 1-6) clusters43Structures of trimetallic molybdenum and tungsten suboxide cluster anions31Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects133Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M 4 O 10 and M 4 O 10 – (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations38Photodissociation of Cobalt and Nickel Oxide Cluster Cations38Fluxionality in the Chemical Reactions of Transition Metal Oxide Clusters: The Role of Metal, Spin State, and the Reactant Molecule13Monohafnium Oxide Clusters HfOn–and HfOn(n= 1–6): Oxygen Radicals, Superoxides, Peroxides, Diradicals, and Triradicals26Lowest-energy structures of (WO3) (2 ≤n≤ 12) clusters from first-principles global search36Mass-analyzed threshold ionization of an excited state of lanthanum dioxide9Mass-analyzed threshold ionization and structural isomers of M3O4 (M = Sc, Y, and La)16Structural and Electronic Properties of Group 6 Transition Metal Oxide Clusters3Spectroscopy and Photochemistry of Sodium Chromate Ester Cluster Ions4Computational study on the molecular structures and photoelectron spectra of bimetallic oxide clusters (M=V, Nb, Ta)8Probing the Electronic Properties of W3Ox–/0 (x = 0–2) and W32– Clusters: The Aromaticity of W3 and W32–17New Insights on Photocatalytic H2 Liberation from Water Using Transition-Metal Oxides: Lessons from Cluster Models of Molybdenum and Tungsten Oxides41Hydrogen evolution from water through metal sulfide reactions27Structural evolution, sequential oxidation and chemical bonding in tri-yttrium oxide clusters: Y 3 O x − and Y 3 O x (x = 0–6)5Group VB transition metal oxide clusters M4O n −/0 (M = Nb, Ta; n = 8–11): structural evolution and chemical bonding6Photoelectron spectroscopy of size-selected cluster ions using synchrotron radiation6Influence of Cr doping on the stability and structure of small cobalt oxide clusters19New insights into the gas-phase unimolecular fragmentations of [Cysteine–Ca]2+ complexes2The reactivity of stoichiometric tungsten oxide clusters towards carbon monoxide: the effects of cluster sizes and charge states11Structure, magnetism, and dissociation energy of small bimetallic cobalt-chromium oxide cluster cations: A density-functional-theory study5Structures and Chemical Bonding in NbS n 2−/−/0 (n = 3–5) Clusters: Effects of Sulfur Content and Charge States3Cooperative Effects in Clusters and Oligonuclear Complexes of Transition Metals in Isolation10Transitions from Stable to Metastable States in the Cr2On and Cr2On– Series, n = 1–1412Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters7Computational study on the molecular structures of molybdenym oxides (MoO3)n+ (n=1~4) and their reactivities with CO0Structural Evolution and Chemical Bonding in Bi-nuclear Niobium Sulfide Clusters: Nb2S n −/0 (n = 4–7)2Discovery, properties and applications of tungsten and its inorganic compounds35Structural Properties of Gas-Phase Molybdenum Oxide Clusters [Mo4O13]2−, [HMo4O13]−, and [CH3Mo4O13]− Studied by Collision-Induced Dissociation7Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO3) (n = 1–10) clusters11O-coordinated W-Mo dual-atom catalyst for pH-universal electrocatalytic hydrogen evolution442Boosting Selective Nitrogen Reduction via Geometric Coordination Engineering on Single‐Tungsten‐Atom Catalysts232More than little fragments of matter: Electronic and molecular structures of clusters10The fascinating polyoxometalates13Liberation of carbon monoxide from formic acid mediated by molybdenum oxyanions2Size-dependent reactivity of chromium oxide cluster anions (CrO3)1−4O− towards alkanes4Precise tailoring of electronic structure in ultrafine Rh2P via W doping and Zn2 + vacancy for pH-universal hydrogen evolution1Charge-state-driven structural evolution and aromaticity in the anionic and neutral In4O2 clusters revealed by joint experimental and theoretical investigation0

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  1. Organic gas-phase ion chemistry

    Annual Reports Section B (Organic Chemistry) · 2006-01-01

    Zhixin Tian, Steven R. Kass

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  2. Photoelectron Spectroscopy of Doubly and Singly Charged Group VIB Dimetalate Anions: M2O72‐, MM′O72‐, and M2O7‐ (M, M′: Cr, Mo, W).

    ChemInform · 2006-01-19

    Hua‐Jin Zhai, Xin Huang, Tom Waters, Xue‐Bin Wang, Richard A. J. O’Hair, Anthony G. Wedd, Lai‐Sheng Wang

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  3. Spectroscopic and Computational Studies of Co1+Cobalamin: Spectral and Electronic Properties of the “Superreduced” B12 Cofactor

    Journal of the American Chemical Society · 2006-06-21

    Matthew D. Liptak, Thomas C. Brunold

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  4. Carbon−Cobalt Bond Distance and Bond Cleavage in One-Electron Reduced Methylcobalamin: A Failure of the Conventional DFT Method

    The Journal of Physical Chemistry A · 2006-06-28

    Tudor Spataru, Ronald L. Birke

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  5. Photoelectron Spectroscopy of Free Multiply Charged Keggin Anions α-[PM12O40]3- (M = Mo, W) in the Gas Phase

    The Journal of Physical Chemistry A · 2006-08-26

    Tom Waters, Xin Huang, Xue‐Bin Wang, Hin‐Koon Woo, Richard A. J. O’Hair, Anthony G. Wedd, Lai‐Sheng Wang

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  6. Probing the electronic properties of dichromium oxide clusters Cr2On− (n=1–7) using photoelectron spectroscopy

    The Journal of Chemical Physics · 2006-10-25

    Hua‐Jin Zhai, Lai‐Sheng Wang

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  7. Small gas-phase dianions of Zn 3 O 4 2− , Zn 4 O 5 2− , CuZn 2 O 4 2− , Si 2 GeO 6 2− , Ti 2 O 5 2− and Ti 3 O 7 2−

    Physical Chemistry Chemical Physics · 2007-01-01

    Klaus Franzreb, Thomas Sommerfeld, Peter Williams

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  8. Reductive Cleavage Mechanism of Methylcobalamin: Elementary Steps of Co−C Bond Breaking

    The Journal of Physical Chemistry B · 2007-06-13

    Pawel M. Kozlowski, Jadwiga Kuta, Włodzimierz Gałęzowski

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  9. Photodissociation of Chromium Oxide Cluster Cations

    The Journal of Physical Chemistry A · 2007-08-01

    Karen Sinclair Molek, Zachary Reed, Allen M. Ricks, Michael A. Duncan

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  10. Probing the Electronic Structure of Early Transition-Metal Oxide Clusters: Polyhedral Cages of (V2O5)n- (n = 2−4) and (M2O5)2- (M = Nb, Ta)

    Journal of the American Chemical Society · 2007-10-01

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  11. DFT Study of Co−C Bond Cleavage in the Neutral and One-Electron-Reduced Alkyl−Cobalt(III) Phthalocyanines

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  12. Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n− and (CrO3)n (n = 1–5): Photoelectron Spectroscopy and Density Functional Calculations

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    Hua‐Jin Zhai, Shenggang Li, David A. Dixon, Lai‐Sheng Wang

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  13. Photodissociation of Iron Oxide Cluster Cations

    The Journal of Physical Chemistry A · 2008-05-13

    Karen Sinclair Molek, C. Anfuso-Cleary, Michael A. Duncan

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  14. Photoelectron spectroscopy of anions at 118.2nm: Observation of high electron binding energies in superhalogens MCl4− (M=Sc, Y, La)

    The Journal of Chemical Physics · 2008-05-28

    Jie Yang, Xue‐Bin Wang, Xiaopeng Xing, Lai‐Sheng Wang

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  15. On the intrinsic stability of the isolated dichromate dianion: Collision activated dissociation of a multiply charged anion via electron detachment

    International Journal of Mass Spectrometry · 2008-06-28

    Christopher J. Taylor, Bo‐Han Wu, Caroline E. H. Dessent

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  16. Intrinsic Gas-Phase Reactivity toward Methanol of Trinuclear Tungsten W3S4 Complexes Bearing W−X (X = Br, OH) Groups

    The Journal of Physical Chemistry A · 2008-11-14

    Cristian Vicent, M. Feliz, Rosa M. Llusar

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  17. Electrospray Ionization Based Methods for the Generation of Polynuclear Oxo- and Hydroxo Group 6 Anions in the Gas-Phase

    Journal of Cluster Science · 2008-12-02

    Rosa M. Llusar, Iván Sorribes, Cristian Vicent

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  18. Gas-Phase Fragmentation of Polyoxotungstate Anions

    Inorganic Chemistry · 2008-12-15

    Michelle Ma, Tom Waters, Karin Beyer, Rosemary Palamarczuk, Peter J. S. Richardt, Richard A. J. O’Hair, Anthony G. Wedd

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  19. Electronic structures of MoWOy− and MoWOy determined by anion photoelectron spectroscopy and DFT calculations

    The Journal of Chemical Physics · 2009-03-26

    Nicholas J. Mayhall, David W. Rothgeb, Ekram Hossain, Krishnan Raghavachari, Caroline Chick Jarrold

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  20. Accurate Thermochemistry for Transition Metal Oxide Clusters

    The Journal of Physical Chemistry A · 2009-06-11

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  21. Structures of MoxW(3−x)O6 (x=–3) anion and neutral clusters determined by anion photoelectron spectroscopy and density functional theory calculations

    The Journal of Chemical Physics · 2009-07-24

    David W. Rothgeb, Ekram Hossain, Angela T. Kuo, Jennifer L. Troyer, Caroline Chick Jarrold

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  22. Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes

    Chemical Reviews · 2009-09-17

    Yu Jun Gong, Mingfei Zhou, Lester S. Andrews

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  23. Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M3O8and M3O8−(M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations

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    Shenggang Li, Hua‐Jin Zhai, Lai‐Sheng Wang, David A. Dixon

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  24. Tetratungsten Oxide Clusters W4On−/0 (n = 10−13): Structural Evolution and Chemical Bonding

    The Journal of Physical Chemistry A · 2009-12-31

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  25. Disparate product distributions observed in Mo(3−x)WxOy− (x=–3; y=3–9) reactions with D2O and CO2

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  26. Transition metal oxide clusters with character of oxygen-centered radical: a DFT study

    Theoretical Chemistry Accounts · 2010-02-23

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  27. Sulfur-Based Redox Reactions in Mo3S74+ and Mo3S44+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study

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  28. Characterization of Mononuclear Oxygen-Centered Radical (O−•) in Zr2O8−Cluster

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  29. Synergy between theory and experiment in structure resolution of low-dimensional oxides

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  30. Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters

    The Journal of Physical Chemistry Letters · 2010-10-05

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  31. Probing the electronic structure of early transition metal oxide clusters: Molecular models towards mechanistic insights into oxide surfaces and catalysis

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  32. Connecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clusters

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  33. Self-assembly of a family of macrocyclic polyoxotungstates with emergent material properties

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  34. Molybdenum Oxides versus Molybdenum Sulfides: Geometric and Electronic Structures of Mo3Xy− (X = O, S and y = 6, 9) Clusters

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  35. Electronic Properties and Chemical Bonding of O-Rich Clusters MM′O7 − (M, M′ = V, Nb, Ta)

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  36. Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Nin (n = 1-6) clusters

    Journal of Molecular Modeling · 2011-05-12

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  37. Structures of trimetallic molybdenum and tungsten suboxide cluster anions

    The Journal of Chemical Physics · 2011-09-12

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  38. Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects

    Physical Chemistry Chemical Physics · 2012-01-01

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  39. Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M 4 O 10 and M 4 O 10 – (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations

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  40. Photodissociation of Cobalt and Nickel Oxide Cluster Cations

    The Journal of Physical Chemistry A · 2012-05-20

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  41. Fluxionality in the Chemical Reactions of Transition Metal Oxide Clusters: The Role of Metal, Spin State, and the Reactant Molecule

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  42. Monohafnium Oxide Clusters HfOn–and HfOn(n= 1–6): Oxygen Radicals, Superoxides, Peroxides, Diradicals, and Triradicals

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  43. Lowest-energy structures of (WO3) (2 ≤n≤ 12) clusters from first-principles global search

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  44. Mass-analyzed threshold ionization of an excited state of lanthanum dioxide

    The Journal of Chemical Physics · 2012-07-17

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  45. Mass-analyzed threshold ionization and structural isomers of M3O4 (M = Sc, Y, and La)

    The Journal of Chemical Physics · 2012-08-28

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  46. Structural and Electronic Properties of Group 6 Transition Metal Oxide Clusters

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  47. Spectroscopy and Photochemistry of Sodium Chromate Ester Cluster Ions

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  48. Computational study on the molecular structures and photoelectron spectra of bimetallic oxide clusters (M=V, Nb, Ta)

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  49. Probing the Electronic Properties of W3Ox–/0 (x = 0–2) and W32– Clusters: The Aromaticity of W3 and W32–

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  50. New Insights on Photocatalytic H2 Liberation from Water Using Transition-Metal Oxides: Lessons from Cluster Models of Molybdenum and Tungsten Oxides

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