EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride

Cutsail III, George E.; Stein, Benjamin W.; Subedi, Deepak; Smith, Jeremy M.; Kirk, Martin L.; Hoffman, Brian M.

doi:10.1021/ja505403j

Title: EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe ^V Nitride

Authors:

Cutsail III, George E. ^[1]; Stein, Benjamin W. ^[2]; Subedi, Deepak ^[3]; Smith, Jeremy M. ^[3]; Kirk, Martin L. ^[2]; Hoffman, Brian M. ^[3]

Department of Chemistry Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States
Department of Chemistry and Chemical Biology The University of New Mexico, MSC03 2060, 300 Terrace St. NE, Albuquerque, New Mexico 87131-0001, United States
Department of Chemistry and Biochemistry MSC 3C, New Mexico State University, 1175 North Horseshoe Drive, Las Cruces, New Mexico 88003, United States

Publication Date:: Tue Aug 19 00:00:00 EDT 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1154752

Grant/Contract Number:: FG02-08ER15996

Resource Type:: Published Article

Journal Name:: Journal of the American Chemical Society

Additional Journal Information:: Journal Name: Journal of the American Chemical Society Journal Volume: 136 Journal Issue: 35; Journal ID: ISSN 0002-7863

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Cutsail III, George E., Stein, Benjamin W., Subedi, Deepak, Smith, Jeremy M., Kirk, Martin L., and Hoffman, Brian M. EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride.  United States: N. p., 2014. 
Web.  doi:10.1021/ja505403j.

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                    Cutsail III, George E., Stein, Benjamin W., Subedi, Deepak, Smith, Jeremy M., Kirk, Martin L., & Hoffman, Brian M. EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride.  United States.  https://doi.org/10.1021/ja505403j

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                    Cutsail III, George E., Stein, Benjamin W., Subedi, Deepak, Smith, Jeremy M., Kirk, Martin L., and Hoffman, Brian M. Tue .  
"EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride".  United States.  https://doi.org/10.1021/ja505403j.

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@article{osti_1154752,

  title        = {EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride},

  author       = {Cutsail III, George E. and Stein, Benjamin W. and Subedi, Deepak and Smith, Jeremy M. and Kirk, Martin L. and Hoffman, Brian M.},

  abstractNote = {},

  doi          = {10.1021/ja505403j},

  journal      = {Journal of the American Chemical Society},

  number       = 35,

  volume       = 136,

  place        = {United States},

  year         = {Tue Aug 19 00:00:00 EDT 2014},

  month        = {Tue Aug 19 00:00:00 EDT 2014}

}

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Works referenced in this record:

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Title: EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride

Citation Formats

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal, January 2005

Structural and Spectroscopic Characterization of an Electrophilic Iron Nitrido Complex journal, August 2008

An Iron Nitride Complex journal, March 2008

Catalytic conversion of nitrogen to ammonia by an iron model complex journal, September 2013

The ORCA program system: The ORCA program system journal, June 2011

EPR Study of the Low-Spin [d 3 ; S = 1 / 2 ], Jahn−Teller-Active, Dinitrogen Complex of a Molybdenum Trisamidoamine journal, March 2007

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals journal, August 2007

Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage journal, January 2014

Ligand spin densities in blue copper proteins by q-band proton and nitrogen-14 ENDOR spectroscopy journal, February 1991

Correlated ab initio calculation of electronic g-tensors using a sum over states formulation journal, October 2003

Synthesis, Structure, and Reactivity of an Iron(V) Nitride journal, February 2011

Elementary Steps in Heterogeneous Catalysis journal, November 1990

Mechanism of Mo-Dependent Nitrogenase journal, June 2009

Formation of Ammonia from an Iron Nitrido Complex journal, April 2009

Strongly Donating Scorpionate Ligands journal, December 2008

Low-coordinate iron complexes as synthetic models of nitrogenase journal, April 2005

Conversion of dinitrogen in its molybdenum and tungsten complexes into ammonia and possible relevance to the nitrogenase reaction journal, January 1977

Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations journal, September 2007

Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory journal, December 2001

EPR and 57Fe ENDOR investigation of 2Fe ferredoxins from Aquifex aeolicus journal, August 2012

57 Fe ENDOR Spectroscopy and ‘Electron Inventory’ Analysis of the Nitrogenase E 4 Intermediate Suggest the Metal-Ion Core of FeMo-Cofactor Cycles Through Only One Redox Couple journal, November 2011

Catalytic Reduction of Dinitrogen to Ammonia at a Single Molybdenum Center journal, July 2003

Electron nuclear double resonance (ENDOR) of metalloenzymes journal, June 1991

Simple Ligand-Field Theory of d 4 and d 6 Transition Metal Complexes with a C 3 Symmetry Axis journal, May 2012

Experimental and Theoretical EPR Study of Jahn−Teller-Active [HIPTN 3 N]MoL Complexes (L = N 2 , CO, NH 3 ) journal, April 2010

Spectrometer manager: A versatile control software for pulse EPR spectrometers journal, January 2005

Resonance Raman spectra of nitridoiron(V) porphyrin intermediates produced by laser photolysis journal, March 1989

Sum-over-states based multireferenceab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study journal, September 2004

Q-Band Pulsed Electron Spin-Echo Spectrometer and Its Application to ENDOR and ESEEM journal, March 1996

Protonation of the Dinitrogen-Reduction Catalyst [HIPTN 3 N]Mo III Investigated by ENDOR Spectroscopy journal, January 2011

EasySpin, a comprehensive software package for spectral simulation and analysis in EPR journal, January 2006

35 GHz ENDOR Characterization of the “Very Rapid” Signal of Xanthine Oxidase Reacted with 2-Hydroxy-6-methylpurine ( 13 C8): Evidence against Direct Mo−C8 Interaction journal, March 2001

A Tetrahedrally Coordinated L 3 Fe−N x Platform that Accommodates Terminal Nitride (Fe IV ⋮N) and Dinitrogen (Fe I −N 2 −Fe I ) Ligands journal, May 2004

The structure and reactivity of iron nitride complexes journal, January 2012

Electron nuclear double resonance (ENDOR) of metalloenzymes book, January 1989

Combining steady-state and dynamic methods for determining absolute signs of hyperfine interactions: Pulsed ENDOR Saturation and Recovery (PESTRE) journal, January 2011

Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities journal, February 2007

Homogeneous iron complexes for the conversion of dinitrogen into ammonia and hydrazine journal, January 2010

On the feasibility of N2 fixation via a single-site FeI/FeIV cycle: Spectroscopic studies of FeI(N2)FeI, FeIVN, and related species journal, November 2006

Structure of the Nucleotide Radical Formed during Reaction of CDP/TTP with the E441Q-α2β2 of E. coli Ribonucleotide Reductase journal, January 2009

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators journal, April 2002

Title: EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe ^V Nitride

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

Structural and Spectroscopic Characterization of an Electrophilic Iron Nitrido Complex
journal, August 2008

An Iron Nitride Complex
journal, March 2008

Catalytic conversion of nitrogen to ammonia by an iron model complex
journal, September 2013

The ORCA program system: The ORCA program system
journal, June 2011

EPR Study of the Low-Spin [d ³ ; S = ¹ / ₂ ], Jahn−Teller-Active, Dinitrogen Complex of a Molybdenum Trisamidoamine
journal, March 2007

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals
journal, August 2007

Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage
journal, January 2014

Ligand spin densities in blue copper proteins by q-band proton and nitrogen-14 ENDOR spectroscopy
journal, February 1991

Correlated ab initio calculation of electronic g-tensors using a sum over states formulation
journal, October 2003

Synthesis, Structure, and Reactivity of an Iron(V) Nitride
journal, February 2011

Elementary Steps in Heterogeneous Catalysis
journal, November 1990

Mechanism of Mo-Dependent Nitrogenase
journal, June 2009

Formation of Ammonia from an Iron Nitrido Complex
journal, April 2009

Strongly Donating Scorpionate Ligands
journal, December 2008

Low-coordinate iron complexes as synthetic models of nitrogenase
journal, April 2005

Conversion of dinitrogen in its molybdenum and tungsten complexes into ammonia and possible relevance to the nitrogenase reaction
journal, January 1977

Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations
journal, September 2007

Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory
journal, December 2001

EPR and 57Fe ENDOR investigation of 2Fe ferredoxins from Aquifex aeolicus
journal, August 2012

⁵⁷ Fe ENDOR Spectroscopy and ‘Electron Inventory’ Analysis of the Nitrogenase E ₄ Intermediate Suggest the Metal-Ion Core of FeMo-Cofactor Cycles Through Only One Redox Couple
journal, November 2011

Catalytic Reduction of Dinitrogen to Ammonia at a Single Molybdenum Center
journal, July 2003

Electron nuclear double resonance (ENDOR) of metalloenzymes
journal, June 1991

Simple Ligand-Field Theory of d ⁴ and d ⁶ Transition Metal Complexes with a C ₃ Symmetry Axis
journal, May 2012

Experimental and Theoretical EPR Study of Jahn−Teller-Active [HIPTN ₃ N]MoL Complexes (L = N ₂ , CO, NH ₃ )
journal, April 2010

Spectrometer manager: A versatile control software for pulse EPR spectrometers
journal, January 2005

Resonance Raman spectra of nitridoiron(V) porphyrin intermediates produced by laser photolysis
journal, March 1989

Sum-over-states based multireferenceab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study
journal, September 2004

Q-Band Pulsed Electron Spin-Echo Spectrometer and Its Application to ENDOR and ESEEM
journal, March 1996

Protonation of the Dinitrogen-Reduction Catalyst [HIPTN ₃ N]Mo ^III Investigated by ENDOR Spectroscopy
journal, January 2011

EasySpin, a comprehensive software package for spectral simulation and analysis in EPR
journal, January 2006

35 GHz ENDOR Characterization of the “Very Rapid” Signal of Xanthine Oxidase Reacted with 2-Hydroxy-6-methylpurine ( ¹³ C8): Evidence against Direct Mo−C8 Interaction
journal, March 2001

A Tetrahedrally Coordinated L ₃ Fe−N _x Platform that Accommodates Terminal Nitride (Fe ^IV ⋮N) and Dinitrogen (Fe ^I −N ₂ −Fe ^I ) Ligands
journal, May 2004

The structure and reactivity of iron nitride complexes
journal, January 2012

Electron nuclear double resonance (ENDOR) of metalloenzymes
book, January 1989

Combining steady-state and dynamic methods for determining absolute signs of hyperfine interactions: Pulsed ENDOR Saturation and Recovery (PESTRE)
journal, January 2011

Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
journal, February 2007

Homogeneous iron complexes for the conversion of dinitrogen into ammonia and hydrazine
journal, January 2010

On the feasibility of N2 fixation via a single-site FeI/FeIV cycle: Spectroscopic studies of FeI(N2)FeI, FeIVN, and related species
journal, November 2006

Structure of the Nucleotide Radical Formed during Reaction of CDP/TTP with the E441Q-α2β2 of E. coli Ribonucleotide Reductase
journal, January 2009

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators
journal, April 2002