Published in J Am Chem Soc on June 30, 2010
Characterization of an Fe≡N-NH2 Intermediate Relevant to Catalytic N2 Reduction to NH3. J Am Chem Soc (2015) 0.96
A nonclassical dihydrogen adduct of S = ½ Fe(I). J Am Chem Soc (2011) 0.86
Modeling the signatures of hydrides in metalloenzymes: ENDOR analysis of a Di-iron Fe(μ-NH)(μ-H)Fe core. J Am Chem Soc (2012) 0.84
Protonation of the dinitrogen-reduction catalyst [HIPTN3N]Mo(III) investigated by ENDOR spectroscopy. Inorg Chem (2010) 0.82
EPR, ENDOR, and electronic structure studies of the Jahn-Teller distortion in an Fe(V) nitride. J Am Chem Soc (2014) 0.80
Highly unsaturated binuclear butadiene iron carbonyls: quintet spin states, perpendicular structures, agostic hydrogen atoms, and iron-iron multiple bonds. Int J Mol Sci (2011) 0.79
The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry. J Biol Inorg Chem (2014) 0.78
High-frequency and high-field electron paramagnetic resonance (HFEPR): a new spectroscopic tool for bioinorganic chemistry. J Biol Inorg Chem (2014) 0.75
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Catalytic reduction of dinitrogen to ammonia at a single molybdenum center. Science (2003) 4.28
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. J Chem Theory Comput (2008) 1.85
Studies relevant to catalytic reduction of dinitrogen to ammonia by molybdenum triamidoamine complexes. Inorg Chem (2005) 1.69
Catalytic reduction of dinitrogen to ammonia by molybdenum: theory versus experiment. Angew Chem Int Ed Engl (2008) 1.68
Catalytic reduction of dinitrogen to ammonia at a single molybdenum center. Acc Chem Res (2005) 1.68
Molybdenum triamidoamine complexes that contain hexa-tert-butylterphenyl, hexamethylterphenyl, or p-bromohexaisopropylterphenyl substituents. An examination of some catalyst variations for the catalytic reduction of dinitrogen. J Am Chem Soc (2004) 1.28
Synthesis and reactions of molybdenum triamidoamine complexes containing hexaisopropylterphenyl substituents. Inorg Chem (2003) 1.25
Dynamic behavior of the Jahn-Teller distorted Cu(H(2)O)(6)(2+) ion in Cu(2+) doped Cs(2)[Zn(H(2)O)(6)](ZrF(6))(2) and the crystal structure of the host lattice. Inorg Chem (2002) 1.22
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. J Chem Phys (2005) 1.05
First-principles investigation of the Schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand. Inorg Chem (2008) 0.97
Energetics and mechanism of a room-temperature catalytic process for ammonia synthesis (Schrock cycle): comparison with biological nitrogen fixation. Angew Chem Int Ed Engl (2005) 0.94
EPR study of the low-spin [d(3); S =(1)/(2)], Jahn-Teller-active, dinitrogen complex of a molybdenum trisamidoamine. J Am Chem Soc (2007) 0.91
First-principles calculations of zero-field splitting parameters. J Chem Phys (2006) 0.89
Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2). Chemphyschem (2007) 0.86
An alternative approach to the g-matrix: theory and applications. Chemphyschem (2006) 0.83
A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes. Inorg Chem (2009) 0.80
Nitrogen fixation under mild ambient conditions: part I--the initial dissociation/association step at molybdenum triamidoamine complexes. Chemistry (2005) 0.80
Catalytic reduction of dinitrogen to ammonia at a single molybdenum center. Science (2003) 4.28
Highly efficient molybdenum-based catalysts for enantioselective alkene metathesis. Nature (2008) 3.36
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor. Science (2011) 3.11
Mechanism of Mo-dependent nitrogenase. Annu Rev Biochem (2009) 3.00
Catalytic Z-selective olefin cross-metathesis for natural product synthesis. Nature (2011) 2.89
Substrate interactions with the nitrogenase active site. Acc Chem Res (2005) 2.27
Highly Z- and enantioselective ring-opening/cross-metathesis reactions catalyzed by stereogenic-at-Mo adamantylimido complexes. J Am Chem Soc (2009) 2.17
An anchoring role for FeS clusters: chelation of the amino acid moiety of S-adenosylmethionine to the unique iron site of the [4Fe-4S] cluster of pyruvate formate-lyase activating enzyme. J Am Chem Soc (2002) 2.16
Testing if the interstitial atom, X, of the nitrogenase molybdenum-iron cofactor is N or C: ENDOR, ESEEM, and DFT studies of the S = 3/2 resting state in multiple environments. Inorg Chem (2007) 2.12
Highly Z-selective metathesis homocoupling of terminal olefins. J Am Chem Soc (2009) 2.01
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). J Phys Chem A (2006) 2.00
Electron-nuclear double resonance spectroscopic evidence that S-adenosylmethionine binds in contact with the catalytically active [4Fe-4S](+) cluster of pyruvate formate-lyase activating enzyme. J Am Chem Soc (2002) 1.99
Dipyrrolyl precursors to bisalkoxide molybdenum olefin metathesis catalysts. J Am Chem Soc (2006) 1.94
Trapping H- bound to the nitrogenase FeMo-cofactor active site during H2 evolution: characterization by ENDOR spectroscopy. J Am Chem Soc (2005) 1.93
An organometallic intermediate during alkyne reduction by nitrogenase. J Am Chem Soc (2004) 1.89
Z-selective olefin metathesis processes catalyzed by a molybdenum hexaisopropylterphenoxide monopyrrolide complex. J Am Chem Soc (2009) 1.83
Connecting nitrogenase intermediates with the kinetic scheme for N2 reduction by a relaxation protocol and identification of the N2 binding state. Proc Natl Acad Sci U S A (2007) 1.79
Design and stereoselective preparation of a new class of chiral olefin metathesis catalysts and application to enantioselective synthesis of quebrachamine: catalyst development inspired by natural product synthesis. J Am Chem Soc (2009) 1.77
The yeast iron regulatory proteins Grx3/4 and Fra2 form heterodimeric complexes containing a [2Fe-2S] cluster with cysteinyl and histidyl ligation. Biochemistry (2009) 1.75
Studies relevant to catalytic reduction of dinitrogen to ammonia by molybdenum triamidoamine complexes. Inorg Chem (2005) 1.69
Intermediates trapped during nitrogenase reduction of N triple bond N, CH3-N=NH, and H2N-NH2. J Am Chem Soc (2005) 1.68
Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant. J Am Chem Soc (2007) 1.68
Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy. J Am Chem Soc (2010) 1.64
Synthesis of monoalkoxide monopyrrolyl complexes Mo(NR)(CHR')(OR'')(pyrrolyl): enyne metathesis with high oxidation state catalysts. J Am Chem Soc (2007) 1.63
Electron inventory, kinetic assignment (E(n)), structure, and bonding of nitrogenase turnover intermediates with C2H2 and CO. J Am Chem Soc (2005) 1.57
ENDOR spectroscopy shows that guanine N1 binds to [4Fe-4S] cluster II of the S-adenosylmethionine-dependent enzyme MoaA: mechanistic implications. J Am Chem Soc (2009) 1.54
Purified particulate methane monooxygenase from Methylococcus capsulatus (Bath) is a dimer with both mononuclear copper and a copper-containing cluster. Proc Natl Acad Sci U S A (2003) 1.54
Synthesis of macrocyclic natural products by catalyst-controlled stereoselective ring-closing metathesis. Nature (2011) 1.50
Characterization of the particulate methane monooxygenase metal centers in multiple redox states by X-ray absorption spectroscopy. Inorg Chem (2006) 1.50
Spectroscopic approaches to elucidating novel iron-sulfur chemistry in the "radical-Sam" protein superfamily. Inorg Chem (2005) 1.49
Catalytic mechanism of heme oxygenase through EPR and ENDOR of cryoreduced oxy-heme oxygenase and its Asp 140 mutants. J Am Chem Soc (2002) 1.48
Reduction of dinitrogen to ammonia at a well-protected reaction site in a molybdenum triamidoamine complex. J Am Chem Soc (2002) 1.47
Trapping a hydrazine reduction intermediate on the nitrogenase active site. Biochemistry (2005) 1.44
Coordination and mechanism of reversible cleavage of S-adenosylmethionine by the [4Fe-4S] center in lysine 2,3-aminomutase. J Am Chem Soc (2003) 1.42
Enantioselective synthesis of cyclic amides and amines through mo-catalyzed asymmetric ring-closing metathesis. J Am Chem Soc (2005) 1.42
The metal centers of particulate methane monooxygenase from Methylosinus trichosporium OB3b. Biochemistry (2008) 1.38
The significance of degenerate processes to enantioselective olefin metathesis reactions promoted by stereogenic-at-Mo complexes. J Am Chem Soc (2009) 1.37
Localization of a substrate binding site on the FeMo-cofactor in nitrogenase: trapping propargyl alcohol with an alpha-70-substituted MoFe protein. Biochemistry (2003) 1.37
Dynamic docking and electron-transfer between cytochrome b5 and a suite of myoglobin surface-charge mutants. Introduction of a functional-docking algorithm for protein-protein complexes. J Am Chem Soc (2004) 1.37
Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase. J Am Chem Soc (2002) 1.36
Prediction of iron K-edge absorption spectra using time-dependent density functional theory. J Phys Chem A (2008) 1.35
Biological water oxidation. Acc Chem Res (2013) 1.35
Interaction of radical pairs through-bond and through-space: scope and limitations of the point-dipole approximation in electron paramagnetic resonance spectroscopy. J Am Chem Soc (2009) 1.34
Is Mo involved in hydride binding by the four-electron reduced (E4) intermediate of the nitrogenase MoFe protein? J Am Chem Soc (2010) 1.33
Fundamental studies of tungsten alkylidene imido monoalkoxidepyrrolide complexes. J Am Chem Soc (2009) 1.33
Comparison of Ru- and Mo-based chiral olefin metathesis catalysts. Complementarity in asymmetric ring-opening/cross-metathesis reactions of oxa- and azabicycles. Org Lett (2007) 1.32
Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. Chemistry (2007) 1.30
Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study. J Am Chem Soc (2006) 1.30
Diazene (HN=NH) is a substrate for nitrogenase: insights into the pathway of N2 reduction. Biochemistry (2007) 1.29
Molybdenum triamidoamine complexes that contain hexa-tert-butylterphenyl, hexamethylterphenyl, or p-bromohexaisopropylterphenyl substituents. An examination of some catalyst variations for the catalytic reduction of dinitrogen. J Am Chem Soc (2004) 1.28
A methyldiazene (HN=N-CH3)-derived species bound to the nitrogenase active-site FeMo cofactor: Implications for mechanism. Proc Natl Acad Sci U S A (2006) 1.28
Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy. Proc Natl Acad Sci U S A (2012) 1.28
Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra. Inorg Chem (2005) 1.27
Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions. J Am Chem Soc (2011) 1.27
Surface versus molecular siloxy ligands in well-defined olefin metathesis catalysts: [{(RO)3SiO}Mo(=NAr)(=CHtBu)(CH2tBu)]. Angew Chem Int Ed Engl (2006) 1.26
Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions. Inorg Chem (2011) 1.26
Inversion of configuration at the metal in diastereomeric imido alkylidene monoaryloxide monopyrrolide complexes of molybdenum. J Am Chem Soc (2009) 1.26
Synthesis and reactions of molybdenum triamidoamine complexes containing hexaisopropylterphenyl substituents. Inorg Chem (2003) 1.25
Formation of {[HIPTN(3)N]Mo(III)H}(-) by heterolytic cleavage of H(2) as established by EPR and ENDOR spectroscopy. Inorg Chem (2010) 1.25
Probing in vivo Mn2+ speciation and oxidative stress resistance in yeast cells with electron-nuclear double resonance spectroscopy. Proc Natl Acad Sci U S A (2010) 1.25
Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 state. J Am Chem Soc (2011) 1.24
Enol ethers as substrates for efficient Z- and enantioselective ring-opening/cross-metathesis reactions promoted by stereogenic-at-Mo complexes: utility in chemical synthesis and mechanistic attributes. J Am Chem Soc (2012) 1.23
The copper chelator methanobactin from Methylosinus trichosporium OB3b binds copper(I). J Am Chem Soc (2005) 1.23
Room Temperature Z-Selective Homocoupling of α Olefins by Tungsten Catalysts. Organometallics (2011) 1.22
Enantioselective synthesis of medium-ring heterocycles, tertiary ethers, and tertiary alcohols by Mo-catalyzed ring-closing metathesis. J Am Chem Soc (2002) 1.22
Substrate binding to NO-ferro-naphthalene 1,2-dioxygenase studied by high-resolution Q-band pulsed 2H-ENDOR spectroscopy. J Am Chem Soc (2003) 1.22
Dynamic docking and electron transfer between Zn-myoglobin and cytochrome b(5). J Am Chem Soc (2002) 1.22
Synthesis of Z-(pinacolato)allylboron and Z-(pinacolato)alkenylboron compounds through stereoselective catalytic cross-metathesis. J Am Chem Soc (2013) 1.21
Alkylidene and metalacyclic complexes of tungsten that contain a chiral biphenoxide ligand. synthesis, asymmetric ring-closing metathesis, and mechanistic investigations. J Am Chem Soc (2003) 1.21
Endo-selective enyne ring-closing metathesis promoted by stereogenic-at-Mo monoalkoxide and monoaryloxide complexes. Efficient synthesis of cyclic dienes not accessible through reactions with Ru carbenes. J Am Chem Soc (2009) 1.21
Diphenylamido Precursors to Bisalkoxide Molybdenum Olefin Metathesis Catalysts. Organometallics (2006) 1.21
Electronic structure and reactivity of low-spin Fe(III)-hydroperoxo complexes: comparison to activated bleomycin. J Am Chem Soc (2002) 1.21
An octahedral coordination complex of iron(VI). Science (2006) 1.20
Breaking the N2 triple bond: insights into the nitrogenase mechanism. Dalton Trans (2006) 1.20
57Fe ENDOR spectroscopy and 'electron inventory' analysis of the nitrogenase E4 intermediate suggest the metal-ion core of FeMo-cofactor cycles through only one redox couple. J Am Chem Soc (2011) 1.20
Isolation of pure disubstituted E olefins through Mo-catalyzed Z-selective ethenolysis of stereoisomeric mixtures. J Am Chem Soc (2011) 1.20
Trapping an intermediate of dinitrogen (N2) reduction on nitrogenase. Biochemistry (2009) 1.20
Magnetic blocking in a linear iron(I) complex. Nat Chem (2013) 1.20
NADH oxidation by the Na+-translocating NADH:quinone oxidoreductase from Vibrio cholerae: functional role of the NqrF subunit. J Biol Chem (2004) 1.19
Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state. Angew Chem Int Ed Engl (2012) 1.19
ENDOR/HYSCORE studies of the common intermediate trapped during nitrogenase reduction of N2H2, CH3N2H, and N2H4 support an alternating reaction pathway for N2 reduction. J Am Chem Soc (2011) 1.19
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state. Proc Natl Acad Sci U S A (2011) 1.18
Identification of protonated oxygenic ligands of ribonucleotide reductase intermediate X. J Am Chem Soc (2009) 1.18
Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry. Inorg Chem (2007) 1.18
Synthesis and structural characterization of integrally oxidized, metal-free phthalocyanine compounds: [H(2)(pc)][IBr(2)] and [H(2)(pc)](2)[IBr(2)]Br.C(10)H(7)Br. Inorg Chem (2002) 1.18
Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound. J Am Chem Soc (2004) 1.17
EPR and ENDOR characterization of the reactive intermediates in the generation of NO by cryoreduced oxy-nitric oxide synthase from Geobacillus stearothermophilus. J Am Chem Soc (2009) 1.17
Enhancement of enantioselectivity by THF in asymmetric mo-catalyzed olefin metathesis. Catalytic enantioselective synthesis of cyclic tertiary ethers and spirocycles. J Am Chem Soc (2002) 1.17
Detection of the water-binding sites of the oxygen-evolving complex of Photosystem II using W-band 17O electron-electron double resonance-detected NMR spectroscopy. J Am Chem Soc (2012) 1.17
Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters. J Am Chem Soc (2005) 1.16
Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase. Proc Natl Acad Sci U S A (2005) 1.16
Structural, spectroscopic, and computational study of an octahedral, non-heme [Fe-NO](6-8) Series: [Fe(NO)(cyclam-ac)]2+/+/0. J Am Chem Soc (2004) 1.15
Substrate modulation of the properties and reactivity of the oxy-ferrous and hydroperoxo-ferric intermediates of cytochrome P450cam as shown by cryoreduction-EPR/ENDOR spectroscopy. J Am Chem Soc (2005) 1.15
Synthesis of cis,syndiotactic ROMP polymers containing alternating enantiomers. J Am Chem Soc (2011) 1.14
EPR and ENDOR characterization of intermediates in the cryoreduced oxy-nitric oxide synthase heme domain with bound L-arginine or N(G)-hydroxyarginine. Biochemistry (2002) 1.14
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. J Chem Phys (2007) 1.13