High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT

Pelmenschikov, Vladimir; Gee, Leland B.; Wang, Hongxin; MacLeod, K. Cory; McWilliams, Sean F.; Skubi, Kazimer L.; Cramer, Stephen P.; Holland, Patrick L.

doi:10.1002/anie.201804601

Title: High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT

Journal Article · Mon Jun 25 00:00:00 EDT 2018 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.201804601· OSTI ID:1484797

^[1];

^[2]; Wang, Hongxin ^[3]; MacLeod, K. Cory ^[4]; McWilliams, Sean F. ^[4];

^[4]; Cramer, Stephen P. ^[3];

^[4]

Institut für Chemie, TU Berlin, 10623 Berlin Germany
Department of Chemistry, University of California, Davis CA 95616 USA; Current Address: Department of Chemistry, Stanford University, Stanford CA 94305 USA
Department of Chemistry, University of California, Davis CA 95616 USA
Department of Chemistry, Yale University, New Haven CT 06520 USA

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Institutes of Health (NIH)

OSTI ID:: 1484797

Journal Information:: Angewandte Chemie (International Edition), Vol. 57, Issue 30; ISSN 1433-7851

Publisher:: Wiley

Country of Publication:: United States

Language:: ENGLISH

References (40)

Introduction: Metal Hydrides Norton, Jack R.; Sowa, John Chemical Reviews, Vol. 116, Issue 15 https://doi.org/10.1021/acs.chemrev.6b00441	journal	June 2016
Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides Schilter, David; Camara, James M.; Huynh, Mioy T. Chemical Reviews, Vol. 116, Issue 15 https://doi.org/10.1021/acs.chemrev.6b00180	journal	June 2016
Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage Hoffman, Brian M.; Lukoyanov, Dmitriy; Yang, Zhi-Yong Chemical Reviews, Vol. 114, Issue 8 https://doi.org/10.1021/cr400641x	journal	January 2014
Mn-, Fe-, and Co-Catalyzed Radical Hydrofunctionalizations of Olefins Crossley, Steven W. M.; Obradors, Carla; Martinez, Ruben M. Chemical Reviews, Vol. 116, Issue 15 https://doi.org/10.1021/acs.chemrev.6b00334	journal	June 2016
Insight into the Iron–Molybdenum Cofactor of Nitrogenase from Synthetic Iron Complexes with Sulfur, Carbon, and Hydride Ligands Čorić, Ilija; Holland, Patrick L. Journal of the American Chemical Society, Vol. 138, Issue 23 https://doi.org/10.1021/jacs.6b00747	journal	June 2016
Trapping H ^- Bound to the Nitrogenase FeMo-Cofactor Active Site during H ₂ Evolution: Characterization by ENDOR Spectroscopy Igarashi, Robert Y.; Laryukhin, Mikhail; Dos Santos, Patricia C. Journal of the American Chemical Society, Vol. 127, Issue 17 https://doi.org/10.1021/ja043596p	journal	May 2005
Connecting nitrogenase intermediates with the kinetic scheme for N2 reduction by a relaxation protocol and identification of the N2 binding state Lukoyanov, D.; Barney, B. M.; Dean, D. R. Proceedings of the National Academy of Sciences, Vol. 104, Issue 5 https://doi.org/10.1073/pnas.0610975104	journal	January 2007
A Confirmation of the Quench-Cryoannealing Relaxation Protocol for Identifying Reduction States of Freeze-Trapped Nitrogenase Intermediates Lukoyanov, Dmitriy; Yang, Zhi-Yong; Duval, Simon Inorganic Chemistry, Vol. 53, Issue 7 https://doi.org/10.1021/ic500013c	journal	March 2014
Reductive Elimination of H ₂ Activates Nitrogenase to Reduce the N≡N Triple Bond: Characterization of the E ₄ (4H) Janus Intermediate in Wild-Type Enzyme Lukoyanov, Dmitriy; Khadka, Nimesh; Yang, Zhi-Yong Journal of the American Chemical Society, Vol. 138, Issue 33 https://doi.org/10.1021/jacs.6b06362	journal	August 2016
The Stereochemistry and Dynamics of the Introduction of Hydrogen Atoms onto FeMo-co, the Active Site of Nitrogenase Dance, Ian Inorganic Chemistry, Vol. 52, Issue 22 https://doi.org/10.1021/ic401818k	journal	October 2013
Hydride complexes of the transition metals Kaesz, H. D.; Saillant, R. B. Chemical Reviews, Vol. 72, Issue 3 https://doi.org/10.1021/cr60277a003	journal	June 1972
Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations Shafaat, Hannah S.; Weber, Katharina; Petrenko, Taras Inorganic Chemistry, Vol. 51, Issue 21 https://doi.org/10.1021/ic3017276	journal	October 2012
Photochemistry of Transition Metal Hydrides Perutz, Robin N.; Procacci, Barbara Chemical Reviews, Vol. 116, Issue 15 https://doi.org/10.1021/acs.chemrev.6b00204	journal	June 2016
Synthesis, Spectroscopy, and Hydrogen/Deuterium Exchange in High-Spin Iron(II) Hydride Complexes Dugan, Thomas R.; Bill, Eckhard; MacLeod, K. Cory Inorganic Chemistry, Vol. 53, Issue 5 https://doi.org/10.1021/ic4013137	journal	February 2014
Reactivity of Hydride Bridges in High-Spin [3M–3(μ-H)] Clusters (M = Fe ^II , Co ^II ) Lee, Yousoon; Anderton, Kevin J.; Sloane, Forrest T. Journal of the American Chemical Society, Vol. 137, Issue 33 https://doi.org/10.1021/jacs.5b05204	journal	August 2015
A Reduced β-Diketiminato-Ligated Ni ₃ H ₄ Unit Catalyzing H/D Exchange Pfirrmann, Stefan; Limberg, Christian; Herwig, Christian Journal of the American Chemical Society, Vol. 132, Issue 39 https://doi.org/10.1021/ja106266v	journal	October 2010
Synthesis and Reactivity of Nickel Hydride Complexes of an α-Diimine Ligand Dong, Qingsong; Zhao, Yanxia; Su, Yuanting Inorganic Chemistry, Vol. 51, Issue 24 https://doi.org/10.1021/ic301392p	journal	October 2012
[Fe ₄ ] and [Fe ₆ ] Hydride Clusters Supported by Phosphines: Synthesis, Characterization, and Application in N ₂ Reduction Araake, Ryoichi; Sakadani, Kazuki; Tada, Mizuki Journal of the American Chemical Society, Vol. 139, Issue 15 https://doi.org/10.1021/jacs.7b01965	journal	April 2017
A Nonclassical Dihydrogen Adduct of S = ¹ / ₂ Fe(I) Lee, Yunho; Kinney, R. Adam; Hoffman, Brian M. Journal of the American Chemical Society, Vol. 133, Issue 41 https://doi.org/10.1021/ja207003m	journal	October 2011
Characterization of the FeH Bond in a Three-Coordinate Terminal Hydride Complex of Iron(I) Chiang, Karen P.; Scarborough, Christopher C.; Horitani, Masaki Angewandte Chemie International Edition, Vol. 51, Issue 15 https://doi.org/10.1002/anie.201109204	journal	February 2012
Characterization of the FeH Bond in a Three-Coordinate Terminal Hydride Complex of Iron(I) Chiang, Karen P.; Scarborough, Christopher C.; Horitani, Masaki Angewandte Chemie, Vol. 124, Issue 15 https://doi.org/10.1002/ange.201109204	journal	February 2012
Modeling the Signatures of Hydrides in Metalloenzymes: ENDOR Analysis of a Di-iron Fe(μ-NH)(μ-H)Fe Core Kinney, R. Adam; Saouma, Caroline T.; Peters, Jonas C. Journal of the American Chemical Society, Vol. 134, Issue 30 https://doi.org/10.1021/ja303739g	journal	July 2012
Free H ₂ Rotation vs Jahn–Teller Constraints in the Nonclassical Trigonal (TPB)Co–H ₂ Complex Gunderson, William A.; Suess, Daniel L. M.; Fong, Henry Journal of the American Chemical Society, Vol. 136, Issue 42 https://doi.org/10.1021/ja508117h	journal	October 2014
Vibrational Spectroscopy with Neutrons: A Review of New Directions Parker, Stewart F.; Lennon, David; Albers, Peter W. Applied Spectroscopy, Vol. 65, Issue 12 https://doi.org/10.1366/11-06456	journal	December 2011
Nuclear resonance vibrational spectroscopy ? NRVS Scheidt, W.; Durbin, S.; Sage, J. Journal of Inorganic Biochemistry, Vol. 99, Issue 1 https://doi.org/10.1016/j.jinorgbio.2004.11.004	journal	January 2005
Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy Ogata, Hideaki; Krämer, Tobias; Wang, Hongxin Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8890	journal	August 2015
Fe–H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin Faraday Discuss., Vol. 148 https://doi.org/10.1039/C004367M	journal	January 2011
Observation of Fe−H/D Modes by Nuclear Resonant Vibrational Spectroscopy Bergmann, Uwe; Sturhahn, Wolfgang; Linn,, Donald E. Journal of the American Chemical Society, Vol. 125, Issue 14 https://doi.org/10.1021/ja028767+	journal	March 2003
N2 Reduction and Hydrogenation to Ammonia by a Molecular Iron-Potassium Complex Rodriguez, M. M.; Bill, E.; Brennessel, W. W. Science, Vol. 334, Issue 6057 https://doi.org/10.1126/science.1211906	journal	November 2011
Planar Three-Coordinate High-Spin Fe ^II Complexes with Large Orbital Angular Momentum: Mössbauer, Electron Paramagnetic Resonance, and Electronic Structure Studies Andres, Hanspeter; Bominaar, Emile L.; Smith, Jeremy M. Journal of the American Chemical Society, Vol. 124, Issue 12 https://doi.org/10.1021/ja012327l	journal	March 2002
Mössbauer Spectroscopy and Transition Metal Chemistry: Fundamentals and Applications Gütlich, Philipp; Bill, Eckhard; Trautwein, Alfred X. https://doi.org/10.1007/978-3-540-88428-6	book	January 2011
The mass spectra of some polynuclear cobalt carbonyl compounds: a suggested structure for hydridododecacarbonylirontricobalt and hydridododecarbonylrutheniumtricobalt Mays, M. J.; Simpson, R. N. F. Journal of the Chemical Society A: Inorganic, Physical, Theoretical https://doi.org/10.1039/j19680001444	journal	January 1968
Di-.mu.-hydrido-bis(dicyclopentadienyltitanium(III)), a transition metal complex with a diborane-like double hydrogen bridge Bercaw, John E.; Brintzinger, Hans H. Journal of the American Chemical Society, Vol. 91, Issue 26 https://doi.org/10.1021/ja01054a018	journal	December 1969
The chemistry of polynuclear compounds. Part XIX. Products from the reaction of dodecacarbonyltriruthenium with di-n-butyl ether Johnson, B. F. G.; Lewis, J.; Williams, I. G. Journal of the Chemical Society A: Inorganic, Physical, Theoretical https://doi.org/10.1039/j19700000901	journal	January 1970
Synthesis of hydrido- and deuterio-carbonyl cluster complexes of ruthenium, iron-ruthenium, and osmium from metal carbonyls and hydrogen at atmospheric pressure Knox, S. A. R.; Koepke, J. W.; Andrews, M. A. Journal of the American Chemical Society, Vol. 97, Issue 14 https://doi.org/10.1021/ja00847a013	journal	July 1975
Synthesis and characterization of tetraphenylarsonium tri-.mu.-hydrido-dodecacarbonyltetraruthenate. Structural isomers and their rapid interconversion in a hydrido-metal cluster anion Koepke, J. W.; Johnson, J. R.; Knox, S. A. R. Journal of the American Chemical Society, Vol. 97, Issue 14 https://doi.org/10.1021/ja00847a014	journal	July 1975
Direct Observation of an Iron-Bound Terminal Hydride in [FeFe]-Hydrogenase by Nuclear Resonance Vibrational Spectroscopy Reijerse, Edward J.; Pham, Cindy C.; Pelmenschikov, Vladimir Journal of the American Chemical Society, Vol. 139, Issue 12 https://doi.org/10.1021/jacs.7b00686	journal	March 2017
Sterically Stabilized Terminal Hydride of a Diiron Dithiolate Carlson, Michaela R.; Gray, Danielle L.; Richers, Casseday P. Inorganic Chemistry, Vol. 57, Issue 4 https://doi.org/10.1021/acs.inorgchem.7b02903	journal	January 2018
Reaction Coordinate Leading to H ₂ Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory Pelmenschikov, Vladimir; Birrell, James A.; Pham, Cindy C. Journal of the American Chemical Society, Vol. 139, Issue 46 https://doi.org/10.1021/jacs.7b09751	journal	November 2017
On reversible H2 loss upon N2 binding to FeMo-cofactor of nitrogenase Yang, Z. -Y.; Khadka, N.; Lukoyanov, D. Proceedings of the National Academy of Sciences, Vol. 110, Issue 41 https://doi.org/10.1073/pnas.1315852110	journal	September 2013

Similar Records

Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses

Journal Article · Wed Feb 20 00:00:00 EST 2013 · Journal of the American Chemical Society · OSTI ID:1484797

Mitra, Devrani; George, Simon J.; Guo, Yisong; +6 more

Dynamics of an [Fe{sub 4}S{sub 4}(SPh){sub 4}{sup 2-} cluster explored via IR, Raman, and nuclear resonance vibrational spectroscopy (NRVS)-analysis using {sup 36}S substitution, DFT calculations, and empirical force fields.

Journal Article · Sun Jan 01 00:00:00 EST 2006 · Dalton Trans. · OSTI ID:1484797

Xiao, Y; Koutmos, M; Case, D A; +4 more

A Combined NRVS and DFT Study of Fe[superscript IV]=O Model Complexes: A Diagnostic Method for the Elucidation of Non-Heme Iron Enzyme Intermediates

Journal Article · Thu Jan 15 00:00:00 EST 2009 · Angew. Chem. Int. Ed. · OSTI ID:1484797

Wong, Shaun D; Xiao, Yuming; Klinker, Eric J; +5 more

Title: High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT

Citation Formats

References (40)

Similar Records

Related Subjects