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Michael Hall

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Li Dang; Ulrich Fekl; Aiman Alak; Edward N Brothers; Daniel J Harrison; Alan J Lough; Mohamed F Shibl; Xinzheng Yang; Michael B Hall
Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates.
Justin R Walensky; Christina M Brammell; Claudia M Fafard; Bruce M Foxman; Chengyun Guo; Michael B Hall; Oleg V Ozerov
Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers.
Chung-Hung Hsieh; Codrina V Popescu; Joseph H Reibenspies; Scott M Brothers; Michael B Hall; Marcetta Y Darensbourg
Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes.

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2013: Li Dang; Ulrich Fekl; Aiman Alak; Edward N Brothers; Daniel J Harrison; Alan J Lough; Mohamed F Shibl; Xinzheng Yang; Michael B Hall
Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates.
Inorganic chemistry 2013;52(7):3711-23.
2013: Justin R Walensky; Christina M Brammell; Claudia M Fafard; Bruce M Foxman; Chengyun Guo; Michael B Hall; Oleg V Ozerov
Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers.
Inorganic chemistry 2013;52(5):2317-22.
2013: Chung-Hung Hsieh; Codrina V Popescu; Joseph H Reibenspies; Scott M Brothers; Michael B Hall; Marcetta Y Darensbourg
Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes.
Inorganic chemistry 2013;52(4):2119-24.
2012: Li Dang; Ulrich Fekl; Aiman Alak; Edward N Brothers; Daniel J Harrison; Mohamed F Shibl; Xinzheng Yang; Michael B Hall
The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex.
Journal of the American Chemical Society 2012;134(10):4481-4.
2011: Scott M Brothers; Marcetta Y Darensbourg; Michael B Hall
Modeling structures and vibrational frequencies for dinitrosyl iron complexes (DNICs) with density functional theory.
Inorganic chemistry 2011;50(17):8532-40.
2011: Richard D Adams; Michael B Hall; William C Pearl; Yuen Onn Wong; Qiang Zhang; Justin R Walensky
Tetrarhena-heterocycle from the palladium-catalyzed dimerization of Re2(CO)8(μ-SbPh2)(μ-H) exhibits an unusual host-guest behavior.
Journal of the American Chemical Society 2011;133(33):12994-7.
2011: Chung-Hung Hsieh; Rachel B Chupik; Scott M Brothers; Michael B Hall; Marcetta Y Darensbourg
cis-Dithiolatonickel as metalloligand to dinitrosyl iron units: the di-metallic structure of Ni(μ-SR)[Fe(NO)2] and an unexpected, abbreviated metalloadamantyl cluster, Ni2(μ-SR)4[Fe(NO)2]3.
Dalton transactions (Cambridge, England : 2003) 2011;40(22):6047-53.
2011: Michael W George; Michael B Hall; Peter Portius; Amanda L Renz; Xue-Zhong Sun; Michael Towrie; Xinzheng Yang
Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp'Rh(CO)2 (Cp' = η5-C5H5 or η5-C5Me5).
Dalton transactions (Cambridge, England : 2003) 2011;40(8):1751-7.
2010: Michael W George; Michael B Hall; Omar S Jina; Peter Portius; Xue-Zhong Sun; Michael Towrie; Hong Wu; Xinzheng Yang; Snezana D Zaric
Understanding the factors affecting the activation of alkane by Cp'Rh(CO)2 (Cp' = Cp or Cp*).
Proceedings of the National Academy of Sciences of the United States of America 2010;107(47):20178-83.
2010: Qingsheng Wang; Chunyang Wei; Lisa M Pérez; William J Rogers; Michael B Hall; M Sam Mannan
Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps.
The journal of physical chemistry. A 2010;114(34):9262-9.
2010: Jason M Keith; Michael B Hall
Potential hydrogen bottleneck in nickel-iron hydrogenase.
Inorganic chemistry 2010;49(14):6378-80.
2010: Panida Surawatanawong; Michael B Hall
Density functional study of the thermodynamics of hydrogen production by tetrairon hexathiolate, Fe4[MeC(CH2S)3]2(CO)8, a hydrogenase model.
Inorganic chemistry 2010;49(12):5737-47.
2010: Panida Surawatanawong; Jesse W Tye; Marcetta Y Darensbourg; Michael B Hall
Mechanism of electrocatalytic hydrogen production by a di-iron model of iron-iron hydrogenase: a density functional theory study of proton dissociation constants and electrode reduction potentials.
Dalton transactions (Cambridge, England : 2003) 2010;39(12):3093-104.
2010: Tianbiao Liu; Bin Li; Codrina V Popescu; Andrey Bilko; Lisa M Pérez; Michael B Hall; Marcetta Y Darensbourg
Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(10):3083-9.
2010: Xinzheng Yang; Michael B Hall
Mechanism of water splitting and oxygen-oxygen bond formation by a mononuclear ruthenium complex.
Journal of the American Chemical Society 2010;132(1):120-30.
2010: Panida Surawatanawong; Jesse W Tye; Michael B Hall
Density functional theory applied to a difference in pathways taken by the enzymes cytochrome P450 and superoxide reductase: spin States of ferric hydroperoxo intermediates and hydrogen bonds from water.
Inorganic chemistry 2010;49(1):188-98.
2009: Hong Wu; Michael B Hall
Kinetic C-H oxidative addition vs thermodynamic C-X oxidative addition of chlorobenzene by a neutral Rh(I) system. A density functional theory study.
The journal of physical chemistry. A 2009;113(43):11706-12.
2009: Hong Wu; Michael B Hall
Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT.
Dalton transactions (Cambridge, England : 2003) 2009;(30):5933-42.
2009: Xinzheng Yang; Michael B Hall
Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer.
Journal of the American Chemical Society 2009;131(31):10901-8.
2009: Tianbiao Liu; Bin Li; Michael L Singleton; Michael B Hall; Marcetta Y Darensbourg
Sulfur oxygenates of biomimetics of the diiron subsite of the [FeFe]-hydrogenase active site: properties and oxygen damage repair possibilities.
Journal of the American Chemical Society 2009;131(23):8296-307.
2009: Xinzheng Yang; Michael B Hall
Density functional theory study of the reaction mechanism for competitive carbon-hydrogen and carbon-halogen bond activations catalyzed by transition metal complexes.
The journal of physical chemistry. A 2009;113(10):2152-7.
2009: Richard D Adams; Michael B Hall; William C Pearl; Xinzheng Yang
Transformations and reactions of Re2(CO)8(mu-SbPh2)(mu-H) induced by the addition of a platinum(tri-t-butylphosphine) group.
Inorganic chemistry 2009;48(2):652-62.
2008: Hong Wu; Michael B Hall
A new mechanism for the conversion of transition metal azides to imido complexes.
Journal of the American Chemical Society 2008;130(49):16452-3.
2008: Christine M Thomas; Tianbiao Liu; Michael B Hall; Marcetta Y Darensbourg
Series of mixed valent Fe(II)Fe(I) complexes that model the Hox state of [FeFe]hydrogenase: redox properties, density-functional theory investigation, and reactivities with extrinsic CO.
Inorganic chemistry 2008;47(15):7009-24.
2008: Christine M Thomas; Tianbiao Liu; Michael B Hall; Marcetta Y Darensbourg
Regioselective (12)CO/(13)CO exchange activity of a mixed-valent Fe(ii)Fe(i) model of the H(ox) state of [FeFe]-hydrogenase.
Chemical communications (Cambridge, England) 2008;(13):1563-5.
2008: Jesse W Tye; Marcetta Y Darensbourg; Michael B Hall
Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy.
Inorganic chemistry 2008;47(7):2380-8.
2008: Xinzheng Yang; Michael B Hall
The catalytic dehydrogenation of ammonia-borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon-hydrogen activation.
Journal of the American Chemical Society 2008;130(6):1798-9.
2007: Christine M Thomas; Marcetta Y Darensbourg; Michael B Hall
Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state.
Journal of inorganic biochemistry 2007;101(11-12):1752-7.
2007: Richard D Adams; Burjor Captain; Michael B Hall; Eszter Trufan; Xinzheng Yang
Synthesis, characterization, and electronic structures of a series of two-dimensional trimetallic cluster complexes, Ru3(CO)9(mu-SnPh2)3[Pt(PBu(t)3)]x, x = 0-3.
Journal of the American Chemical Society 2007;129(40):12328-40.
2007: Benjamin Alan Vastine; Michael B Hall
Carbon-hydrogen bond activation: two, three, or more mechanisms?
Journal of the American Chemical Society 2007;129(40):12068-9.
2007: Per E M Siegbahn; Jesse W Tye; Michael B Hall
Computational studies of [NiFe] and [FeFe] hydrogenases.
Chemical reviews 2007;107(10):4414-35.
2007: Alejandro Pardo; Antonio L De Lacey; Víctor M Fernández; Yubo Fan; Michael B Hall
Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2007;12(6):751-60.
2007: Richard D Adams; Burjor Captain; Mark D Smith; Chad Beddie; Michael B Hall
Unsaturated platinum-rhenium cluster complexes. Synthesis, structures and reactivity.
Journal of the American Chemical Society 2007;129(18):5981-91.
2007: Xinzheng Yang; Michael B Hall
An apparent violation of microscopic reversibility: mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes.
Journal of the American Chemical Society 2007;129(6):1560-7.
2007: Richard D Adams; Burjor Captain; Chad Beddie; Michael B Hall
Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex.
Journal of the American Chemical Society 2007;129(4):986-1000.
2007: Stacey J Borg; Jesse W Tye; Michael B Hall; Stephen P Best
Assignment of molecular structures to the electrochemical reduction products of diiron compounds related to [Fe-Fe] hydrogenase: a combined experimental and density functional theory study.
Inorganic chemistry 2007;46(2):384-94.
2006: Liam P Spencer; Chad Beddie; Michael B Hall; Michael D Fryzuk
Synthesis, reactivity, and DFT studies of tantalum complexes incorporating diamido-N-heterocyclic carbene ligands. Facile endocyclic C-H bond activation.
Journal of the American Chemical Society 2006;128(38):12531-43.
2006: Brian W Kail; Lisa M Pérez; Snezana D Zarić; Andrew J Millar; Charles G Young; Michael B Hall; Partha Basu
Mechanistic investigation of the oxygen-atom-transfer reactivity of dioxo-molybdenum(VI) complexes.
Chemistry (Weinheim an der Bergstrasse, Germany) 2006;12(28):7501-9.
2006: Jesse W Tye; Marcetta Y Darensbourg; Michael B Hall
Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: models of the iron-iron hydrogenase enzyme active site.
Journal of computational chemistry 2006;27(12):1454-62.
2006: Alejandro Pardo; Antonio L De Lacey; Víctor M Fernández; Hua-Jun Fan; Yubo Fan; Michael B Hall
Density functional study of the catalytic cycle of nickel-iron [NiFe] hydrogenases and the involvement of high-spin nickel(II).
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2006;11(3):286-306.
2006: Jesse W Tye; Marcetta Y Darensbourg; Michael B Hall
De novo design of synthetic di-iron(I) complexes as structural models of the reduced form of iron-iron hydrogenase.
Inorganic chemistry 2006;45(4):1552-9.
2006: Chad Beddie; Michael B Hall
Do B3LYP and CCSDT predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation.
The journal of physical chemistry. A 2006;110(4):1416-25.
2006: Paul G Hayes; Chad Beddie; Michael B Hall; Rory Waterman; T Don Tilley
Hydrogen-substituted osmium silylene complexes: effect of charge localization on catalytic hydrosilation.
Journal of the American Chemical Society 2006;128(2):428-9.
2005: Jesse W Tye; Michael B Hall; Marcetta Y Darensbourg
Better than platinum? Fuel cells energized by enzymes.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(47):16911-2.
2005: Chad Beddie; Charles Edwin Webster; Michael B Hall
Urea decomposition facilitated by a urease model complex: a theoretical investigation.
Dalton transactions (Cambridge, England : 2003) 2005;(21):3542-51.
2005: Charles Edwin Webster; Christopher L Gross; Dianna M Young; Gregory S Girolami; Arthur J Schultz; Michael B Hall; Juergen Eckert
Electronic and steric effects on molecular dihydrogen activation in [CpOsH4(L)]+ (L = PPh3, AsPh3, and PCy3).
Journal of the American Chemical Society 2005;127(43):15091-101.
2005: Jesse W Tye; Jonghyuk Lee; Hsiao-Wan Wang; Rosario Mejia-Rodriguez; Joseph H Reibenspies; Michael B Hall; Marcetta Y Darensbourg
Dual electron uptake by simultaneous iron and ligand reduction in an N-heterocyclic carbene substituted [FeFe] hydrogenase model compound.
Inorganic chemistry 2005;44(16):5550-2.
2005: John F Hartwig; Kevin S Cook; Marko Hapke; Christopher D Incarvito; Yubo Fan; Charles Edwin Webster; Michael B Hall
Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes.
Journal of the American Chemical Society 2005;127(8):2538-52.
2005: Richard D Adams; Burjor Captain; Michael B Hall; Jack L Smith; Charles Edwin Webster
High nuclearity iridium-platinum clusters: synthesis, structures, bonding, and reactivity.
Journal of the American Chemical Society 2005;127(3):1007-14.
2004: Richard D Adams; Burjor Captain; Jack L Smith; Michael B Hall; Chad L Beddie; Charles Edwin Webster
Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes.
Inorganic chemistry 2004;43(24):7576-8.
2004: Chad Beddie; Michael B Hall
A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal.
Journal of the American Chemical Society 2004;126(42):13564-5.
2004: Kevin S Cook; Christopher D Incarvito; Charles Edwin Webster; Yubo Fan; Michael B Hall; John F Hartwig
Rhodium silyl boryl hydride complexes: comparison of bonding and the rates of elimination of borane, silane, and dihydrogen.
Angewandte Chemie (International ed. in English) 2004;43(41):5474-7.
2004: Giuseppe Zampella; Joslyn Yudenfreund Kravitz; Charles Edwin Webster; Piercarlo Fantucci; Michael B Hall; Heather A Carlson; vincent pecoraro; Luca De Luca
Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase.
Inorganic chemistry 2004;43(14):4127-36.
2004: Huadong Wang; Charles Edwin Webster; Lisa M Pérez; Michael B Hall; François P Gabbaï
Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: formation of a cation containing a C-F-->C bridge.
Journal of the American Chemical Society 2004;126(26):8189-96.
2004: Richard D Adams; Burjor Captain; Wei Fu; Michael B Hall; Mark D Smith; Charles Edwin Webster
Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: synthesis, structures, and bonding.
Inorganic chemistry 2004;43(13):3921-9.
2004: Richard D Adams; Burjor Captain; Wei Fu; Michael B Hall; Josiah Manson; Mark D Smith; Charles Edwin Webster
Bimetallic cluster complexes: the synthesis, structures, and bonding of ruthenium carbonyl cluster complexes containing palladium and platinum with the bulky tri-tert-butyl-phosphine ligand.
Journal of the American Chemical Society 2004;126(16):5253-67.
2004: Richard D Adams; Shaobin Miao; Mark D Smith; Horatio Farach; Charles Edwin Webster; Josiah Manson; Michael B Hall
Nickel-manganese sulfido carbonyl cluster complexes. synthesis, structure, and properties of the unusual paramagnetic complexes Cp2Ni2Mn(CO)3(mu 3-E)2, E = S, Se.
Inorganic chemistry 2004;43(8):2515-25.
2004: Yubo Fan; Michael B Hall
Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism.
Chemistry (Weinheim an der Bergstrasse, Germany) 2004;10(7):1805-14.
2004: Charles Edwin Webster; Marcetta Y Darensbourg; Paul A Lindahl; Michael B Hall
Structures and energetics of models for the active site of acetyl-coenzyme a synthase: role of distal and proximal metals in catalysis.
Journal of the American Chemical Society 2004;126(11):3410-1.
2003: Charles Edwin Webster; Yubo Fan; Michael B Hall; Doris Kunz; John F Hartwig
Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation.
Journal of the American Chemical Society 2003;125(4):858-9.
2002: Yubo Fan; Michael B Hall
How electron flow controls the thermochemistry of the addition of olefins to nickel dithiolenes: predictions by density functional theory.
Journal of the American Chemical Society 2002;124(41):12076-7.
2002: Antonio L De Lacey; Christian Stadler; Victor M Fernandez; E Claude Hatchikian; Hua-Jun Fan; Shuhua Li; Michael B Hall
IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2002;7(3):318-26.
2002: Hua-Jun Fan; Michael B Hall
High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase.
Journal of the American Chemical Society 2002;124(3):394-5.
2001: Charles Edwin Webster; Daniel A Singleton; Michael J Szymanski; Michael B Hall; C Zhao; G Jia; Z Lin
Minimum energy structure of hydridotris(pyrazolyl)borato iridium(V) tetrahydride is not a C(3upsilon) capped octahedron.
Journal of the American Chemical Society 2001;123(40):9822-9.
2001: Charles Edwin Webster; Michael B Hall
The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase.
Journal of the American Chemical Society 2001;123(24):5820-1.
2001: Lisa M Thomson; Michael B Hall
A theoretical study of the primary oxo transfer reaction of a dioxo molybdenum(VI) compound with imine thiolate chelating ligands: a molybdenum oxotransferase analogue.
Journal of the American Chemical Society 2001;123(17):3995-4002.
2001: Hua-Jun Fan; Michael B Hall
A capable bridging ligand for Fe-only hydrogenase: density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen.
Journal of the American Chemical Society 2001;123(16):3828-9.
2001: Z Cao; Michael B Hall
Modeling the active sites in metalloenzymes. 3. Density functional calculations on models for [Fe]-hydrogenase: structures and vibrational frequencies of the observed redox forms and the reaction mechanism at the Diiron Active Center.
Journal of the American Chemical Society 2001;123(16):3734-42.
2001: Hua-Jun Fan; Michael B Hall
Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2001;6(4):467-73.
2001: S Li; Michael B Hall
Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory.
Inorganic chemistry 2001;40(1):18-24.
2000: G M Li; S Niu; M Segi; K Tanaka; T Nakajima; Ralph A Zingaro; Joseph H Reibenspies; Michael B Hall
On the behavior of alpha,beta-unsaturated thioaldehydes and thioketones in the Diels-Alder reaction.
The Journal of organic chemistry 2000;65(20):6601-12.