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2019
1 Citation (Scopus)

Acid p Ka Dependence in O-O Bond Heterolysis of a Nonheme FeIII-OOH Intermediate to Form a Potent FeV=O Oxidant with Heme Compound I-Like Reactivity

Xu, S., Draksharapu, A., Rasheed, W. & Que, L., Oct 9 2019, In : Journal of the American Chemical Society. 141, 40, p. 16093-16107 15 p.

Research output: Contribution to journalArticle

Heme
Oxidants
ethylenediamine
Cyclohexane
Ketones
2 Citations (Scopus)
methane monooxygenase
Methane
Iron
Chemical activation
Lewis Acids
1 Citation (Scopus)

A Mn II Mn III -Peroxide Complex Capable of Aldehyde Deformylation

Magherusan, A. M., Kal, S., Nelis, D. N., Doyle, L. M., Farquhar, E. R., Que, L. & McDonald, A. R., Apr 16 2019, In : Angewandte Chemie - International Edition. 58, 17, p. 5718-5722 5 p.

Research output: Contribution to journalArticle

Peroxides
Aldehydes
Ribonucleotide Reductases
X ray absorption spectroscopy
Oxidants

Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO2CR]2+ Cores

Elwell, C. E., Mandal, M., Bouchey, C. J., Que, L., Cramer, C. J. & Tolman, W. B., Dec 2 2019, In : Inorganic Chemistry. 58, 23, p. 15872-15879 8 p.

Research output: Contribution to journalArticle

carboxylates
Protons
electron transfer
reactivity
Ligands
1 Citation (Scopus)

Facile Conversion of syn-[Fe IV (O)(TMC)] 2+ into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism

Prakash, J., Sheng, Y., Draksharapu, A., Klein, J. E. M. N., Cramer, C. J. & Que, L., Feb 11 2019, In : Angewandte Chemie - International Edition. 58, 7, p. 1995-1999 5 p.

Research output: Contribution to journalArticle

Isomers
Isomerization
Ligands
Atoms
Water
Bioinorganic Chemistry

Letter from the Editor

Que, L., Dec 1 2019, In : Journal of Biological Inorganic Chemistry. 24, 8, 1 p.

Research output: Contribution to journalLetter

Open Access
1 Citation (Scopus)

NMR Reveals That a Highly Reactive Nonheme FeIV=O Complex Retains Its Six-Coordinate Geometry and S=1 State in Solution

Banerjee, S., Rasheed, W., Fan, R., Draksharapu, A., Oloo, W. N., Guo, Y. & Que, L., Jul 22 2019, In : Chemistry - A European Journal. 25, 41, p. 9608-9613 6 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Ground state
Nuclear magnetic resonance spectroscopy
Amines
Nuclear magnetic resonance

Octahedral iron(iv)-tosylimido complexes exhibiting single electron-oxidation reactivity

Sabenya, G., Gamba, I., Gómez, L., Clémancey, M., Frisch, J. R., Klinker, E. J., Blondin, G., Torelli, S., Que, L., Martin-Diaconescu, V., Latour, J. M., Lloret-Fillol, J. & Costas, M., Jan 1 2019, In : Chemical Science. 10, 41, p. 9513-9529 17 p.

Research output: Contribution to journalArticle

Open Access
Iron
Oxidation
Electrons
Addition reactions
X ray absorption spectroscopy
1 Citation (Scopus)

Spectroscopic and Reactivity Comparisons between Nonheme Oxoiron(IV) and Oxoiron(V) Species Bearing the Same Ancillary Ligand

Dantignana, V., Serrano-Plana, J., Draksharapu, A., Magallón, C., Banerjee, S., Fan, R., Gamba, I., Guo, Y., Que, L., Costas, M. & Company, A., Sep 25 2019, In : Journal of the American Chemical Society. 141, 38, p. 15078-15091 14 p.

Research output: Contribution to journalArticle

Bearings (structural)
Hydrogen
Ligands
Atoms
Isomers
2 Citations (Scopus)

Structural implications of the paramagnetically shifted NMR signals from pyridine H atoms on synthetic nonheme FeIV=O complexes

Rasheed, W., Fan, R., Abelson, C. S., Peterson, P. O., Ching, W-M., Guo, Y. & Que, L., Jun 1 2019, In : Journal of Biological Inorganic Chemistry. 24, 4, p. 533-545 13 p.

Research output: Contribution to journalArticle

Pyridines
Nuclear magnetic resonance
Atoms
Chemical shift
Protons
11 Citations (Scopus)

Trapping iron(III)-Oxo species at the boundary of the "oxo Wall": Insights into the nature of the Fe(III)-O bond

Andris, E., Navrátil, R., Jašík, J., Puri, M., Costas, M., Que, L. & Roithovaá, J., Jan 1 2019, In : Journal of the American Chemical Society. 140, 43, p. 14391-14400 10 p.

Research output: Contribution to journalArticle

Iron
Hydrogen bonds
Electrons
Hydrogen Bonding
Biomimetics
2017
12 Citations (Scopus)

60 years of dioxygen activation

Que, L., Apr 1 2017, In : Journal of Biological Inorganic Chemistry. 22, 2-3, p. 171-173 3 p.

Research output: Contribution to journalEditorial

21st Century History
20th Century History
Chemical Models
Oxygenases
Heavy Metals
37 Citations (Scopus)

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Verma, P., Varga, Z., Klein, J. E. M. N., Cramer, C., Que, L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journalArticle

Electronic structure
Iron
electronic structure
functionals
Electron energy levels
14 Citations (Scopus)

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand

Ching, W. M., Zhou, A., Klein, J. E. M. N., Fan, R., Knizia, G., Cramer, C. J., Guo, Y. & Que, L., Jan 1 2017, In : Inorganic Chemistry. 56, 18, p. 11129-11140 12 p.

Research output: Contribution to journalArticle

Isotopes
Ligands
Electrospray ionization
Atoms
ligands
4 Citations (Scopus)

CmlI N-Oxygenase Catalyzes the Final Three Steps in Chloramphenicol Biosynthesis without Dissociation of Intermediates

Komor, A. J., Rivard, B. S., Fan, R., Guo, Y., Que, L. & Lipscomb, J. D., Sep 19 2017, In : Biochemistry. 56, 37, p. 4940-4950 11 p.

Research output: Contribution to journalArticle

Open Access
Oxygenases
Biosynthesis
Chloramphenicol
Catalytic Domain
Electrons
56 Citations (Scopus)
Oxidants
Iron
Chemical activation
Oxygen
Enzymes
8 Citations (Scopus)

Direct photochemical actIVation of non-heme Fe(IV)O complexes

Chen, J., Draksharapu, A., Harvey, E., Rasheed, W., Que, L. & Browne, W. R., Jan 1 2017, In : Chemical Communications. 53, 91, p. 12357-12360 4 p.

Research output: Contribution to journalArticle

Reaction rates
Charge transfer
Absorption spectra
Chemical activation
Ligands
20 Citations (Scopus)
Open Access
Hydrocarbons
Oxygenases
Iron
Ligands
Oxidants
12 Citations (Scopus)

Facile and Reversible Formation of Iron(III)–Oxo–Cerium(IV) Adducts from Nonheme Oxoiron(IV) Complexes and Cerium(III)

Draksharapu, A., Rasheed, W., Klein, J. & Que, L., Jan 1 2017, In : Angewandte Chemie - International Edition. 56, 31, p. 9091-9095 5 p.

Research output: Contribution to journalArticle

Cerium
Nitrates
Iron
Water
Oxidants
25 Citations (Scopus)

High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase

Castillo, R. G., Banerjee, R., Allpress, C. J., Rohde, G. T., Bill, E., Que, L., Lipscomb, J. D. & DeBeer, S., Dec 13 2017, In : Journal of the American Chemical Society. 139, 49, p. 18024-18033 10 p.

Research output: Contribution to journalArticle

Open Access
methane monooxygenase
X-Ray Absorption Spectroscopy
X ray absorption spectroscopy
X ray absorption
Catalytic Domain

Hydrogen-Atom Transfer Oxidation with H2O2 Catalyzed by [FeII(1,2-bis(2,2′-bipyridyl-6-yl)ethane(H2O)2]2+: Likely Involvement of a (μ-Hydroxo)(μ-1,2-peroxo)diiron(III) Intermediate

Khenkin, A. M., Vedichi, M., Shimon, L. J. W., Cranswick, M. A., Klein, J., Que, L. & Neumann, R., Nov 2017, In : Israel Journal of Chemistry. 57, 10, p. 990-998 9 p.

Research output: Contribution to journalArticle

2,2'-Dipyridyl
Ethane
Hydrogen
Atoms
Oxidation
10 Citations (Scopus)

Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity

Bigelow, J. O., England, J., Klein, J. E. M. N., Farquhar, E. R., Frisch, J. R., Martinho, M., Mandal, D., Münck, E., Shaik, S. & Que, L., Mar 20 2017, In : Inorganic Chemistry. 56, 6, p. 3287-3301 15 p.

Research output: Contribution to journalArticle

tethering
carboxylates
reactivity
Hydrogen
Ligands
6 Citations (Scopus)
Potential energy surfaces
Isotopes
Hydrogen
Ligands
Atoms
16 Citations (Scopus)

Spectroscopic and Reactivity Comparisons of a Pair of bTAML Complexes with FeV=O and FeIV=O Units

Pattanayak, S., Jasniewski, A. J., Rana, A., Draksharapu, A., Singh, K. K., Weitz, A., Hendrich, M., Que, L., Dey, A. & Sen Gupta, S., Jun 5 2017, In : Inorganic Chemistry. 56, 11, p. 6352-6361 10 p.

Research output: Contribution to journalArticle

Biuret
Benzyl Alcohol
Isotopes
reactivity
Ligands
10 Citations (Scopus)

Unprecedented (μ-1,1-Peroxo)diferric Structure for the Ambiphilic Orange Peroxo Intermediate of the Nonheme N-Oxygenase CmlI

Jasniewski, A. J., Komor, A. J., Lipscomb, J. D. & Que, L., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10472-10485 14 p.

Research output: Contribution to journalArticle

Open Access
X-Ray Absorption Spectroscopy
Oxygenases
X ray absorption spectroscopy
Oxidants
Catalytic Domain
2016
5 Citations (Scopus)

A Carboxylate Shift Regulates Dioxygen Activation by the Diiron Nonheme β-Hydroxylase CmlA upon Binding of a Substrate-Loaded Nonribosomal Peptide Synthetase

Jasniewski, A. J., Knoot, C., Lipscomb, J. D. & Que, L., Oct 18 2016, In : Biochemistry. 55, 41, p. 5818-5831 14 p.

Research output: Contribution to journalArticle

Peptide Synthases
Mixed Function Oxygenases
Chemical activation
Oxygen
Substrates

Celebrating Ed Solomon

Karlin, K. & Que, L., Sep 1 2016, In : Journal of Biological Inorganic Chemistry. 21, 5-6, p. 571-574 4 p.

Research output: Contribution to journalEditorial

2 Citations (Scopus)
Lewis Acids
Isomers
Ligands
Acids
5 Citations (Scopus)

HFEPR and Computational Studies on the Electronic Structure of a High-Spin Oxidoiron(IV) Complex in Solution

Bucinsky, L., Rohde, G. T., Que, L., Ozarowski, A., Krzystek, J., Breza, M. & Telser, J., May 2 2016, In : Inorganic Chemistry. 55, 8, p. 3933-3945 13 p.

Research output: Contribution to journalArticle

Ground state
Electronic structure
Paramagnetic resonance
electron paramagnetic resonance
Hamiltonians
18 Citations (Scopus)

Mechanism for Six-Electron Aryl-N-Oxygenation by the Non-Heme Diiron Enzyme CmlI

Komor, A. J., Rivard, B. S., Fan, R., Guo, Y., Que, L. & Lipscomb, J. D., Jun 15 2016, In : Journal of the American Chemical Society. 138, 23, p. 7411-7421 11 p.

Research output: Contribution to journalArticle

Oxygenation
Chloramphenicol
Enzymes
Electrons
Oxidation
29 Citations (Scopus)

Modeling Non-Heme Iron Halogenases: High-Spin Oxoiron(IV)-Halide Complexes That Halogenate C-H Bonds

Puri, M., Biswas, A. N., Fan, R., Guo, Y. & Que, L., Mar 2 2016, In : Journal of the American Chemical Society. 138, 8, p. 2484-2487 4 p.

Research output: Contribution to journalArticle

Halogenation
Oxidants
Iron
Hydrogen
Biosynthesis
3 Citations (Scopus)

Nuclear Resonance Vibrational Spectroscopic Definition of Peroxy Intermediates in Nonheme Iron Sites

Sutherlin, K. D., Liu, L. V., Lee, Y. M., Kwak, Y., Yoda, Y., Saito, M., Kurokuzu, M., Kobayashi, Y., Seto, M., Que, L., Nam, W. & Solomon, E. I., Nov 2 2016, In : Journal of the American Chemical Society. 138, 43, p. 14294-14302 9 p.

Research output: Contribution to journalArticle

Vibrational spectroscopy
Protonation
Spectrum Analysis
Iron
Discrete Fourier transforms
21 Citations (Scopus)

Oxygen atom exchange between H2O and non-heme oxoiron(IV) complexes: Ligand dependence and mechanism

Puri, M., Company, A., Sabenya, G., Costas, M. & Que, L., Jun 20 2016, In : Inorganic Chemistry. 55, 12, p. 5818-5827 10 p.

Research output: Contribution to journalArticle

oxygen atoms
Ion exchange
Oxygen
Ligands
Atoms
7 Citations (Scopus)

Spectroscopic and Theoretical Study of Spin-Dependent Electron Transfer in an Iron(III) Superoxo Complex

Stout, H. D., Kleespies, S. T., Chiang, C. W., Lee, W. Z., Que, L., Münck, E. & Bominaar, E. L., Jun 6 2016, In : Inorganic Chemistry. 55, 11, p. 5215-5226 12 p.

Research output: Contribution to journalArticle

Ground state
electron transfer
Iron
iron
ground state
8 Citations (Scopus)

Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study

Klein, J. E. M. N., Dereli, B., Que, L. & Cramer, C., Jan 1 2016, In : Chemical Communications. 52, 69, p. 10509-10512 4 p.

Research output: Contribution to journalArticle

Enthalpy
Metals
Oxidants
Atoms
Substrates
9 Citations (Scopus)

X-ray absorption spectroscopic characterization of the diferric-peroxo intermediate of human deoxyhypusine hydroxylase in the presence of its substrate eIF5a

Jasniewski, A. J., Engstrom, L. M., Vu, V. V., Park, M. H. & Que, L., Sep 1 2016, In : Journal of Biological Inorganic Chemistry. 21, 5-6, p. 605-618 14 p.

Research output: Contribution to journalArticle

deoxyhypusine hydroxylase
X ray absorption
X-Rays
Substrates
Enzymes
2015
34 Citations (Scopus)

An unusual peroxo intermediate of the arylamine oxygenase of the chloramphenicol biosynthetic pathway

Makris, T. M., Vu, V. V., Meier, K. K., Komor, A. J., Rivard, B. S., Münck, E., Que, L. & Lipscomb, J. D., Feb 4 2015, In : Journal of the American Chemical Society. 137, 4, p. 1608-1617 10 p.

Research output: Contribution to journalArticle

Peptide Synthases
Oxygenases
Biosynthetic Pathways
Chloramphenicol
Peptides
181 Citations (Scopus)

Bioinspired Nonheme Iron Catalysts for C-H and C=C Bond Oxidation: Insights into the Nature of the Metal-Based Oxidants

Oloo, W. N. & Que, L., Aug 17 2015, In : Accounts of Chemical Research. 48, 9, p. 2612-2621 10 p.

Research output: Contribution to journalArticle

Oxidants
Iron
Metals
Oxidation
Catalysts
12 Citations (Scopus)

Caught! Crystal trapping of a side-on peroxo bound to Cr(IV)

De Sousa, D. P., Bigelow, J. O., Sundberg, J., Que, L. & McKenzie, C. J., Feb 18 2015, In : Chemical Communications. 51, 14, p. 2802-2805 4 p.

Research output: Contribution to journalArticle

Metals
Crystals
8 Citations (Scopus)

Characterization of a heterobimetallic nonheme Fe(III)-O-Cr(III) species formed by O2 activation

Zhou, A., Kleespies, S. T., Van Heuvelen, K. M. & Que, L., Aug 5 2015, In : Chemical Communications. 51, 76, p. 14326-14329 4 p.

Research output: Contribution to journalArticle

Chemical activation
29 Citations (Scopus)

C-H bond cleavage by bioinspired nonheme oxoiron(IV) complexes, including hydroxylation of n-butane

Kleespies, S. T., Oloo, W. N., Mukherjee, A. & Que, L., Jun 1 2015, In : Inorganic Chemistry. 54, 11, p. 5053-5064 12 p.

Research output: Contribution to journalReview article

Hydroxylation
butanes
cleavage
Iron
reactivity
16 Citations (Scopus)
Oxygenases
Alkanes
Aldehydes
Paraffins
Atoms
4 Citations (Scopus)

Erratum: Evidence for an oxygen evolving iron-oxo-cerium intermediate in iron-catalysed water oxidation (Nature Communications (2015) 6 (5865) DOI: 10.1038/ncomms6865)

Codolà, Z., Gómez, L., Kleespies, S. T., Que, L., Costas, M. & Lloret-Fillol, J., Feb 2015, In : Nature communications. 6, 6405.

Research output: Contribution to journalComment/debate

Cerium
cerium
Iron
communication
Oxygen
65 Citations (Scopus)

Evidence for an oxygen evolving iron-oxo-cerium intermediate in iron-catalysed water oxidation

Codolà, Z., Gómez, L., Kleespies, S. T., Que, L., Costas, M. & Lloret-Fillol, J., Jan 22 2015, In : Nature communications. 6, 5865.

Research output: Contribution to journalArticle

Cerium
cerium
Iron
Oxygen
iron
17 Citations (Scopus)

Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes

Ye, S., Xue, G., Krivokapic, I., Petrenko, T., Bill, E., Que, L. & Neese, F., May 1 2015, In : Chemical Science. 6, 5, p. 2909-2921 13 p.

Research output: Contribution to journalArticle

Iron
Excitation energy
Electron transitions
Electronic structure
Circular dichroism spectroscopy
62 Citations (Scopus)

Modeling TauD- J: A high-spin nonheme oxoiron(IV) complex with high reactivity toward C-H bonds

Biswas, A. N., Puri, M., Meier, K. K., Oloo, W. N., Rohde, G. T., Bominaar, E. L., Münck, E. & Que, L., Feb 25 2015, In : Journal of the American Chemical Society. 137, 7, p. 2428-2431 4 p.

Research output: Contribution to journalArticle

Oxidation
Oxygenases
Taurine
Cyclohexane
Amines
12 Citations (Scopus)

Oxoiron(IV) Complex of the Ethylene-Bridged Dialkylcyclam Ligand Me2EBC

England, J., Prakash, J., Cranswick, M. A., Mandal, D., Guo, Y., Münck, E., Shaik, S. & Que, L., Aug 17 2015, In : Inorganic Chemistry. 54, 16, p. 7828-7839 12 p.

Research output: Contribution to journalArticle

ethylene
Ligands
Atoms
ligands
Hydrogen
17 Citations (Scopus)

Reactivity and O2 Formation by Mn(IV)- and Mn(V)-Hydroxo Species Stabilized within a Polyfluoroxometalate Framework

Schreiber, R. E., Cohen, H., Leitus, G., Wolf, S. G., Zhou, A., Que, L. & Neumann, R., Jul 15 2015, In : Journal of the American Chemical Society. 137, 27, p. 8738-8748 11 p.

Research output: Contribution to journalArticle

Ligands
Oxidation
Oxides
Manganese
Agglomeration
27 Citations (Scopus)

Spectroscopic Identification of an FeIII Center, not FeIV, in the Crystalline Sc-O-Fe Adduct Derived from [FeIV(O)(TMC)]2+

Prakash, J., Rohde, G. T., Meier, K. K., Jasniewski, A. J., Van Heuvelen, K. M., Münck, E. & Que, L., Mar 18 2015, In : Journal of the American Chemical Society. 137, 10, p. 3478-3481 4 p.

Research output: Contribution to journalArticle

Iron
Crystalline materials
Lewis Acids
Discrete Fourier transforms
Paramagnetic resonance