Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes
Abstract
High-oxidation state metal complexes with multiply bonded ligands are of great interest for both their reactivity as well as their fundamental bonding properties. This paper reports a combined spectroscopic and theoretical investigation into the effect of the apical multiply bonded ligand on the spin state preferences of three-fold symmetric iron(IV) complexes with tris(carbene) donor ligands. Specifically, singlet (S = 0) nitrido [{PhB(ImR)3}FeN], R = tBu (1), Mes (mesityl, 2) and the related triplet (S = 1) imido complexes, [{PhB(ImR)3}Fe(NR')]+, R = Mes, R' = Ad (1- adamantyl, 3), tBu (4), have been investigated by electronic absorption and Mössbauer effect spectroscopies. For comparison, two other Fe(IV) nitrido complexes, [(TIMENAr)FeN]+, (TIMENAr = tris[2-(3-aryl-imidazol-2-ylidene)ethyl]amine; Ar = Xyl (xylyl), Mes), have been investigated by 57Fe Mössbauer spectroscopy, including applied-field measurements. The paramagnetic imido complexes 3 and 4 were also studied by magnetic susceptibility measurements (for 3) and paramagnetic resonance spectroscopy: high-frequency and -field electron paramagnetic resonance (HFEPR) (for 3 and 4) and frequency-domain Fouriertransform (FD-FT) THz EPR (for 3), which reveal their zero-field splitting (zfs) parameters. Experimentally correlated theoretical studies comprising ligand-field theory (LFT) and quantum chemical theory (QCT), the latter including both density functional theory (DFT) and ab initio methods reveal the keymore »
- Publication Date:
- Research Org.:
- Indiana Univ., Bloomington, IN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1348217
- Grant/Contract Number:
- FG02-08ER15996; CHE04-43580; DMR-1351959; DMR 1157490; NE 2064/1-1 FOR
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Inorganic Chemistry
- Additional Journal Information:
- Journal Volume: 56; Journal Issue: 8; Journal ID: ISSN 0020-1669
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Bucinsky, Lukas, Breza, Martin, Lee, Wei-Tsung, Hickey, Anne K., Dickie, Diane A., Nieto, Ismael, DeGayner, Jordan A., Harris, T. David, Meyer, Karsten, Krzystek, J., Ozarowski, Andrew, Nehrkorn, Joscha, Schnegg, Alexander, Holldack, Karsten, Herber, Rolfe H., Telser, Joshua, and Smith, Jeremy M. Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes. United States: N. p., 2017.
Web. doi:10.1021/acs.inorgchem.7b00512.
Bucinsky, Lukas, Breza, Martin, Lee, Wei-Tsung, Hickey, Anne K., Dickie, Diane A., Nieto, Ismael, DeGayner, Jordan A., Harris, T. David, Meyer, Karsten, Krzystek, J., Ozarowski, Andrew, Nehrkorn, Joscha, Schnegg, Alexander, Holldack, Karsten, Herber, Rolfe H., Telser, Joshua, & Smith, Jeremy M. Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes. United States. https://doi.org/10.1021/acs.inorgchem.7b00512
Bucinsky, Lukas, Breza, Martin, Lee, Wei-Tsung, Hickey, Anne K., Dickie, Diane A., Nieto, Ismael, DeGayner, Jordan A., Harris, T. David, Meyer, Karsten, Krzystek, J., Ozarowski, Andrew, Nehrkorn, Joscha, Schnegg, Alexander, Holldack, Karsten, Herber, Rolfe H., Telser, Joshua, and Smith, Jeremy M. Wed .
"Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes". United States. https://doi.org/10.1021/acs.inorgchem.7b00512. https://www.osti.gov/servlets/purl/1348217.
@article{osti_1348217,
title = {Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes},
author = {Bucinsky, Lukas and Breza, Martin and Lee, Wei-Tsung and Hickey, Anne K. and Dickie, Diane A. and Nieto, Ismael and DeGayner, Jordan A. and Harris, T. David and Meyer, Karsten and Krzystek, J. and Ozarowski, Andrew and Nehrkorn, Joscha and Schnegg, Alexander and Holldack, Karsten and Herber, Rolfe H. and Telser, Joshua and Smith, Jeremy M.},
abstractNote = {High-oxidation state metal complexes with multiply bonded ligands are of great interest for both their reactivity as well as their fundamental bonding properties. This paper reports a combined spectroscopic and theoretical investigation into the effect of the apical multiply bonded ligand on the spin state preferences of three-fold symmetric iron(IV) complexes with tris(carbene) donor ligands. Specifically, singlet (S = 0) nitrido [{PhB(ImR)3}FeN], R = tBu (1), Mes (mesityl, 2) and the related triplet (S = 1) imido complexes, [{PhB(ImR)3}Fe(NR')]+, R = Mes, R' = Ad (1- adamantyl, 3), tBu (4), have been investigated by electronic absorption and Mössbauer effect spectroscopies. For comparison, two other Fe(IV) nitrido complexes, [(TIMENAr)FeN]+, (TIMENAr = tris[2-(3-aryl-imidazol-2-ylidene)ethyl]amine; Ar = Xyl (xylyl), Mes), have been investigated by 57Fe Mössbauer spectroscopy, including applied-field measurements. The paramagnetic imido complexes 3 and 4 were also studied by magnetic susceptibility measurements (for 3) and paramagnetic resonance spectroscopy: high-frequency and -field electron paramagnetic resonance (HFEPR) (for 3 and 4) and frequency-domain Fouriertransform (FD-FT) THz EPR (for 3), which reveal their zero-field splitting (zfs) parameters. Experimentally correlated theoretical studies comprising ligand-field theory (LFT) and quantum chemical theory (QCT), the latter including both density functional theory (DFT) and ab initio methods reveal the key role played by the Fe3dz2 (a1) orbital in these systems: the nature of its interaction with the nitrido or imido ligand dictates the spin state preference of the complex. Lastly, the ability to tune the spin state through the energy and nature of a single orbital has general relevance to the factors controlling spin states in complexes with applicability as single molecule devices.},
doi = {10.1021/acs.inorgchem.7b00512},
journal = {Inorganic Chemistry},
number = 8,
volume = 56,
place = {United States},
year = {Wed Apr 05 00:00:00 EDT 2017},
month = {Wed Apr 05 00:00:00 EDT 2017}
}
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Works referenced in this record:
Spin-Crossover in a Pseudo-tetrahedral Bis(formazanate) Iron Complex
journal, April 2016
- Travieso-Puente, Raquel; Broekman, J. O. P.; Chang, Mu-Chieh
- Journal of the American Chemical Society, Vol. 138, Issue 17
High-field ESR study of the dimerized-incommensurate phase transition in the spin-Peierls compound CuGeO3
journal, April 2004
- Zvyagin, S. A.; Krzystek, J.; van Loosdrecht, P. H. M.
- Physica B: Condensed Matter, Vol. 346-347
XAS Characterization of a Nitridoiron(IV) Complex with a Very Short Fe−N Bond
journal, July 2007
- Rohde, Jan-Uwe; Betley, Theodore A.; Jackson, Timothy A.
- Inorganic Chemistry, Vol. 46, Issue 14
An Iron Nitride Complex
journal, March 2008
- Vogel, Carola; Heinemann, Frank W.; Sutter, Jörg
- Angewandte Chemie International Edition, Vol. 47, Issue 14
One-Electron Oxidation Chemistry and Subsequent Reactivity of Diiron Imido Complexes
journal, May 2014
- Kuppuswamy, Subramaniam; Powers, Tamara M.; Johnson, Bruce M.
- Inorganic Chemistry, Vol. 53, Issue 11
Unified View of Oxidative C–H Bond Cleavage and Sulfoxidation by a Nonheme Iron(IV)–Oxo Complex via Lewis Acid-Promoted Electron Transfer
journal, March 2014
- Park, Jiyun; Morimoto, Yuma; Lee, Yong-Min
- Inorganic Chemistry, Vol. 53, Issue 7
One-electron contributions to the g-tensor for second-order Douglas–Kroll–Hess theory
journal, September 2012
- Sandhoefer, B.; Neese, F.
- The Journal of Chemical Physics, Vol. 137, Issue 9
Diamagnetic Corrections and Pascal's Constants
journal, April 2008
- Bain, Gordon A.; Berry, John F.
- Journal of Chemical Education, Vol. 85, Issue 4
Spin Crossover in a Four-Coordinate Iron(II) Complex
journal, March 2011
- Scepaniak, Jeremiah J.; Harris, T. David; Vogel, Carola S.
- Journal of the American Chemical Society, Vol. 133, Issue 11
(Aminocarbene)(Divinyltetramethyldisiloxane)Iron(0) Compounds: A Class of Low-Coordinate Iron(0) Reagents
journal, June 2014
- Zhang, Hezhong; Ouyang, Zhenwu; Liu, Yuesheng
- Angewandte Chemie International Edition, Vol. 53, Issue 32
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
journal, July 2013
- Schapiro, Igor; Sivalingam, Kantharuban; Neese, Frank
- Journal of Chemical Theory and Computation, Vol. 9, Issue 8
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980
- Vosko, S. H.; Wilk, L.; Nusair, M.
- Canadian Journal of Physics, Vol. 58, Issue 8
Advanced paramagnetic resonance spectroscopies of iron–sulfur proteins: Electron nuclear double resonance (ENDOR) and electron spin echo envelope modulation (ESEEM)
journal, June 2015
- Cutsail, George E.; Telser, Joshua; Hoffman, Brian M.
- Biochimica et Biophysica Acta (BBA) - Molecular Cell Research, Vol. 1853, Issue 6
HFEPR and Computational Studies on the Electronic Structure of a High-Spin Oxidoiron(IV) Complex in Solution
journal, March 2016
- Bucinsky, Lukas; Rohde, Gregory T.; Que, Lawrence
- Inorganic Chemistry, Vol. 55, Issue 8
Metal–Metal Interactions in C 3 -Symmetric Diiron Imido Complexes Linked by Phosphinoamide Ligands
journal, December 2012
- Kuppuswamy, Subramaniam; Powers, Tamara M.; Johnson, Bruce M.
- Inorganic Chemistry, Vol. 52, Issue 9
-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity
journal, August 2012
- Srnec, M.; Wong, S. D.; England, J.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 36
Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes
journal, September 2004
- Meunier, Bernard; de Visser, Samuël P.; Shaik, Sason
- Chemical Reviews, Vol. 104, Issue 9
An Unusual Stable Mononuclear Mn III Bis-terpyridine Complex Exhibiting Jahn-Teller Compression: Electrochemical Synthesis, Physical Characterisation and Theoretical Study
journal, December 2008
- Romain, Sophie; Duboc, Carole; Neese, Frank
- Chemistry - A European Journal, Vol. 15, Issue 4
Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co II (XR) 4 ] 2– Single Molecule Magnets: An ab Initio Ligand Field Study
journal, October 2015
- Suturina, Elizaveta A.; Maganas, Dimitrios; Bill, Eckhard
- Inorganic Chemistry, Vol. 54, Issue 20
Three-Coordinate Iron(IV) Bisimido Complexes with Aminocarbene Ligation: Synthesis, Structure, and Reactivity
journal, October 2015
- Wang, Lei; Hu, Lianrui; Zhang, Hezhong
- Journal of the American Chemical Society, Vol. 137, Issue 44
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
journal, December 2001
- Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul
- Chemical Physics Letters, Vol. 350, Issue 3-4
A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules
journal, December 2012
- Usharani, Dandamudi; Janardanan, Deepa; Li, Chunsen
- Accounts of Chemical Research, Vol. 46, Issue 2
Metal Atom Dynamics in Superbulky Metallocenes: A Comparison of (Cp BIG ) 2 Sn and (Cp BIG ) 2 Eu
journal, December 2013
- Harder, Sjoerd; Naglav, Dominik; Schwerdtfeger, Peter
- Inorganic Chemistry, Vol. 53, Issue 4
Accurate empirical spin-orbit coupling parameters .zeta.nd for gaseous ndq transition metal ions. The parametrical multiplet term model
journal, June 1993
- Bendix, Jesper; Brorson, Michael; Schaffer, Claus E.
- Inorganic Chemistry, Vol. 32, Issue 13
A cis -Divacant Octahedral and Mononuclear Iron(IV) Imide
journal, October 2014
- Searles, Keith; Fortier, Skye; Khusniyarov, Marat M.
- Angewandte Chemie International Edition, Vol. 53, Issue 51
Structure, Bonding, and the Mossbauer Lattice Temperature
book, January 1984
- Herber, Rolfe H.
- Chemical Mössbauer Spectroscopy
Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry
journal, December 2002
- Jenkins, David M.; Di Bilio, Angel J.; Allen, Matthew J.
- Journal of the American Chemical Society, Vol. 124, Issue 51
Climbing Nitrogenase: Toward a Mechanism of Enzymatic Nitrogen Fixation
journal, May 2009
- Hoffman, Brian M.; Dean, Dennis R.; Seefeldt, Lance C.
- Accounts of Chemical Research, Vol. 42, Issue 5
Parallelization of a multiconfigurational perturbation theory
journal, June 2013
- Vancoillie, Steven; Delcey, Mickaël G.; Lindh, Roland
- Journal of Computational Chemistry, Vol. 34, Issue 22
Mid- to high-valent imido and nitrido complexes of iron
journal, April 2006
- Mehn, Mark P.; Peters, Jonas C.
- Journal of Inorganic Biochemistry, Vol. 100, Issue 4
Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
journal, June 2010
- Cowley, Ryan E.; DeYonker, Nathan J.; Eckert, Nathan A.
- Inorganic Chemistry, Vol. 49, Issue 13
Lewis Acid Coupled Electron Transfer of Metal-Oxygen Intermediates
journal, September 2015
- Fukuzumi, Shunichi; Ohkubo, Kei; Lee, Yong-Min
- Chemistry - A European Journal, Vol. 21, Issue 49
The structure and reactivity of iron nitride complexes
journal, January 2012
- Smith, Jeremy M.; Subedi, Deepak
- Dalton Trans., Vol. 41, Issue 5
Characterization of Iron-Imido Species Relevant for N -Group Transfer Chemistry
journal, February 2016
- Iovan, Diana A.; Betley, Theodore A.
- Journal of the American Chemical Society, Vol. 138, Issue 6
Nitridomanganese(V) and -(VI) Complexes Containing Macrocyclic Amine Ligands
journal, July 1998
- Meyer, Karsten; Bendix, Jesper; Metzler-Nolte, Nils
- Journal of the American Chemical Society, Vol. 120, Issue 29
Ligand Effects on Hydrogen Atom Transfer from Hydrocarbons to Three-Coordinate Iron Imides
journal, July 2012
- Cowley, Ryan E.; Holland, Patrick L.
- Inorganic Chemistry, Vol. 51, Issue 15
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
journal, October 2007
- Neese, Frank
- The Journal of Chemical Physics, Vol. 127, Issue 16
Reaction of a sterically encumbered iron(i) aryl/arene with organoazides: formation of an iron(v) bis(imide)
journal, January 2008
- Ni, Chengbao; Fettinger, James C.; Long, Gary J.
- Chemical Communications, Issue 45
Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes
journal, January 2014
- Geng, Caiyun; Ye, Shengfa; Neese, Frank
- Dalton Transactions, Vol. 43, Issue 16
Ultrawide Band Multifrequency High-Field EMR Technique: A Methodology for Increasing Spectroscopic Information
journal, February 2000
- Hassan, A. K.; Pardi, L. A.; Krzystek, J.
- Journal of Magnetic Resonance, Vol. 142, Issue 2
The Road to Non-Heme Oxoferryls and Beyond †
journal, July 2007
- Que, Lawrence
- Accounts of Chemical Research, Vol. 40, Issue 7
DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
journal, November 2009
- Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming
- Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6
Partial Nitrogen Atom Transfer: A New Synthetic Tool to Design Single-Molecule Magnets
journal, August 2015
- Ding, Mei; Rouzières, Mathieu; Losovyj, Yaroslav
- Inorganic Chemistry, Vol. 54, Issue 18
Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches
journal, October 2010
- Duboc, Carole; Ganyushin, Dmitry; Sivalingam, Kantharuban
- The Journal of Physical Chemistry A, Vol. 114, Issue 39
A Tosylimido Analogue of a Nonheme Oxoiron(IV) Complex
journal, November 2006
- Klinker, Eric J.; Jackson, Timothy A.; Jensen, Michael P.
- Angewandte Chemie International Edition, Vol. 45, Issue 44
Comparison of the Reactivity of Nonheme Iron(IV)-Oxo versus Iron(IV)-Imido Complexes: Which is the Better Oxidant?
journal, September 2013
- Vardhaman, Anil Kumar; Barman, Prasenjit; Kumar, Suresh
- Angewandte Chemie International Edition, Vol. 52, Issue 47
Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in Mn II Transition Metal Complexes
journal, August 2008
- Zein, Samir; Neese, Frank
- The Journal of Physical Chemistry A, Vol. 112, Issue 34
Characterization of the Terminal Iron(IV) Imides {[PhBP t Bu 2 (pz‘)]Fe IV ⋮NAd} +
journal, April 2006
- Thomas, Christine M.; Mankad, Neal P.; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 128, Issue 15
A new class of polypyrazolylborate ligands
journal, January 1986
- Calabrese, Joseph C.; Trofimenko, Swiatoslaw; Thompson, Jeffery S.
- Journal of the Chemical Society, Chemical Communications, Issue 14
Reaction of an Iron(IV) Nitrido Complex with Cyclohexadienes: Cycloaddition and Hydrogen-Atom Abstraction
journal, July 2014
- Lee, Wei-Tsung; Juarez, Ruth A.; Scepaniak, Jeremiah J.
- Inorganic Chemistry, Vol. 53, Issue 16
Tuning Reactivity and Mechanism in Oxidation Reactions by Mononuclear Nonheme Iron(IV)-Oxo Complexes
journal, February 2014
- Nam, Wonwoo; Lee, Yong-Min; Fukuzumi, Shunichi
- Accounts of Chemical Research, Vol. 47, Issue 4
Spin-State Tuning at Pseudo-tetrahedral d 6 Ions: Spin Crossover in [BP 3 ]Fe II –X Complexes
journal, April 2016
- Creutz, Sidney E.; Peters, Jonas C.
- Inorganic Chemistry, Vol. 55, Issue 8
High-frequency and high-field electron paramagnetic resonance (HFEPR): a new spectroscopic tool for bioinorganic chemistry
journal, January 2014
- Telser, Joshua; Krzystek, J.; Ozarowski, Andrew
- JBIC Journal of Biological Inorganic Chemistry, Vol. 19, Issue 3
Synthesis and Hydrogenation of Bis(imino)pyridine Iron Imides
journal, April 2006
- Bart, Suzanne C.; Lobkovsky, Emil; Bill, Eckhard
- Journal of the American Chemical Society, Vol. 128, Issue 16
Terminal Iron Dinitrogen and Iron Imide Complexes Supported by a Tris(phosphino)borane Ligand
journal, January 2011
- Moret, Marc-Etienne; Peters, Jonas C.
- Angewandte Chemie International Edition, Vol. 50, Issue 9
Preparation of Iron Amido Complexes via Putative Fe(IV) Imido Intermediates
journal, August 2005
- Lucas, Robie L.; Powell, Douglas R.; Borovik, A. S.
- Journal of the American Chemical Society, Vol. 127, Issue 33
An Intermediate Cobalt(IV) Nitrido Complex and its N-Migratory Insertion Product
journal, October 2014
- Zolnhofer, Eva M.; Käß, Martina; Khusniyarov, Marat M.
- Journal of the American Chemical Society, Vol. 136, Issue 42
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
journal, May 1980
- McLean, A. D.; Chandler, G. S.
- The Journal of Chemical Physics, Vol. 72, Issue 10, p. 5639-5648
Multiple Metal-Metal Bonds in Iron-Chromium Complexes
journal, March 2013
- Rudd, P. Alex; Liu, Shengsi; Planas, Nora
- Angewandte Chemie International Edition, Vol. 52, Issue 16
ME and ME complexes of iron and cobalt that emphasize three-fold symmetry (E=O, N, NR)
journal, April 2011
- Saouma, Caroline T.; Peters, Jonas C.
- Coordination Chemistry Reviews, Vol. 255, Issue 7-8
Bonding in Low-Coordinate Environments: Electronic Structure of Pseudotetrahedral Iron−Imido Complexes
journal, January 2007
- Tangen, Espen; Conradie, Jeanet; Ghosh, Abhik
- Journal of Chemical Theory and Computation, Vol. 3, Issue 2
Styrene Aziridination by Iron(IV) Nitrides
journal, July 2015
- Muñoz, Salvador B.; Lee, Wei-Tsung; Dickie, Diane A.
- Angewandte Chemie International Edition, Vol. 54, Issue 36
Toward the Synthesis of More Reactive S = 2 Non-Heme Oxoiron(IV) Complexes
journal, July 2015
- Puri, Mayank; Que, Lawrence
- Accounts of Chemical Research, Vol. 48, Issue 8
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003
- Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.
- Physical Review Letters, Vol. 91, Issue 14
Metal Atom Dynamics of Organotin Compounds
journal, June 2011
- Herber, Rolfe H.; Nowik, Israel
- Phosphorus, Sulfur, and Silicon and the Related Elements, Vol. 186, Issue 6
Hyperfine Interactions and Metal Atom Dynamics in a Number of Stannyl Phosphide Compounds and the Detailed Crystal Structure of Triphenyltin Chloride Revisited
journal, March 2016
- Bogoslavsky, Benny; Nowik, Israel; Herber, Rolfe H.
- European Journal of Inorganic Chemistry, Vol. 2016, Issue 10
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes †
journal, June 2005
- Shaik, Sason; Kumar, Devesh; de Visser, Samuël P.
- Chemical Reviews, Vol. 105, Issue 6
Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping
journal, July 2015
- Eisenhart, Reed J.; Rudd, P. Alex; Planas, Nora
- Inorganic Chemistry, Vol. 54, Issue 15
Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57 Fe Mössbauer Spectra
journal, April 2005
- Sinnecker, Sebastian; Slep, Leonardo D.; Bill, Eckhard
- Inorganic Chemistry, Vol. 44, Issue 7
Simulating Frequency-Domain Electron Paramagnetic Resonance: Bridging the Gap between Experiment and Magnetic Parameters for High-Spin Transition-Metal Ion Complexes
journal, April 2015
- Nehrkorn, Joscha; Telser, Joshua; Holldack, Karsten
- The Journal of Physical Chemistry B, Vol. 119, Issue 43
A homoleptic phosphine adduct of Tl(i)Electronic supplementary information (ESI) available: 31P and 205Tl NMR spectra of [PhBP3]Tl in C6D6. See http://www.rsc.org/suppdata/cc/b1/b104447h/
journal, September 2001
- Shapiro, Ian R.; Jenkins, David M.; Thomas, J. Christopher
- Chemical Communications, Vol. 2001, Issue 20, p. 2152-2153
Nitrogen Atom Transfer from Iron(IV) Nitrido Complexes: A Dual-Nature Transition State for Atom Transfer
journal, October 2011
- Scepaniak, Jeremiah J.; Margarit, Charles G.; Harvey, Jeremy N.
- Inorganic Chemistry, Vol. 50, Issue 19
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
- The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
Formation of Ammonia from an Iron Nitrido Complex
journal, April 2009
- Scepaniak, Jeremiah J.; Young, Jessica A.; Bontchev, Ranko P.
- Angewandte Chemie International Edition, Vol. 48, Issue 17
Millisecond Coherence Time in a Tunable Molecular Electronic Spin Qubit
journal, December 2015
- Zadrozny, Joseph M.; Niklas, Jens; Poluektov, Oleg G.
- ACS Central Science, Vol. 1, Issue 9
A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals
journal, December 2002
- Angeli, Celestino; Evangelisti, Stefano; Cimiraglia, Renzo
- The Journal of Chemical Physics, Vol. 117, Issue 23
Multi-frequency, high-field EPR as a powerful tool to accurately determine zero-field splitting in high-spin transition metal coordination complexes
journal, September 2006
- Krzystek, J.; Ozarowski, A.; Telser, J.
- Coordination Chemistry Reviews, Vol. 250, Issue 17-18
Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido Complex
journal, March 2008
- Nieto, Ismael; Ding, Feizhi; Bontchev, Ranko P.
- Journal of the American Chemical Society, Vol. 130, Issue 9
Spin-State Energetics and Spin-Crossover Behavior of Pseudotetrahedral Cobalt(III)−Imido Complexes. The Role of the Tripodal Supporting Ligand
journal, September 2007
- Wasbotten, Ingar H.; Ghosh, Abhik
- Inorganic Chemistry, Vol. 46, Issue 19
Lattice dynamics of the two distinct Fe atoms in Ar(dppe)FeGaFe(CO)4 (Ar = Cp and Cp∗)
journal, November 2013
- Herber, Rolfe H.
- Journal of Organometallic Chemistry, Vol. 745-746
Boron-Centered Scorpionate-Type NHC-Based Ligands and Their Metal Complexes: Boron-Centered Scorpionate-Type NHC-Based Ligands and Their Metal Complexes
journal, May 2016
- Santini, Carlo; Marinelli, Marika; Pellei, Maura
- European Journal of Inorganic Chemistry, Vol. 2016, Issue 15-16
Lattice dynamics, phase transitions and spin relaxation in [Fe(C5H5)2] PF6
journal, June 2016
- Herber, R. H.; Felner, I.; Nowik, I.
- Hyperfine Interactions, Vol. 237, Issue 1
Heterogeneous catalysis on the atomic scale
journal, January 2001
- Ertl, Gerhard
- The Chemical Record, Vol. 1, Issue 1
[Hydrotris(3-isopropyl-5-methylpyrazolyl)borato]iodocobalt(II): Unusual Purification by "Inverse Recrystallization"
journal, May 1994
- Reinaud, Olivia M.; Rheingold, Arnold L.; Theopold, Klaus H.
- Inorganic Chemistry, Vol. 33, Issue 10
A Low-Spin d 5 Iron Imide: Nitrene Capture by Low-Coordinate Iron(I) Provides the 4-Coordinate Fe(III) Complex [PhB(CH 2 PPh 2 ) 3 ]Fe⋮N- p -tolyl
journal, January 2003
- Brown, Steven D.; Betley, Theodore A.; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 125, Issue 2
Steric and Electronic Control of the Spin State in Three-Fold Symmetric, Four-Coordinate Iron(II) Complexes
journal, September 2014
- Lin, Hsiu-Jung; Siretanu, Diana; Dickie, Diane A.
- Journal of the American Chemical Society, Vol. 136, Issue 38
Snapshots of Complete Nitrogen Atom Transfer from an Iron(IV) Nitrido Complex
journal, June 2011
- Scepaniak, Jeremiah J.; Bontchev, Ranko P.; Johnson, Dennis L.
- Angewandte Chemie International Edition, Vol. 50, Issue 29
Measuring giant anisotropy in paramagnetic transition metal complexes with relevance to single-ion magnetism
journal, January 2016
- Krzystek, J.; Telser, Joshua
- Dalton Transactions, Vol. 45, Issue 42
Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions
journal, January 1988
- Yamaguchi, Kizashi; Tsunekawa, Tetsuya; Toyoda, Yasuyuki
- Chemical Physics Letters, Vol. 143, Issue 4
EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride
journal, August 2014
- Cutsail III, George E.; Stein, Benjamin W.; Subedi, Deepak
- Journal of the American Chemical Society, Vol. 136, Issue 35
Comparative Insight into Electronic Properties and Reactivities toward C–H Bond Activation by Iron(IV)–Nitrido, Iron(IV)–Oxo, and Iron(IV)–Sulfido Complexes: A Theoretical Investigation
journal, February 2013
- Tang, Hao; Guan, Jia; Liu, Huiling
- Inorganic Chemistry, Vol. 52, Issue 5
Frequency domain Fourier transform THz-EPR on single molecule magnets using coherent synchrotron radiation
journal, January 2009
- Schnegg, Alexander; Behrends, Jan; Lips, Klaus
- Physical Chemistry Chemical Physics, Vol. 11, Issue 31
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory
journal, December 2001
- Neese, Frank
- The Journal of Chemical Physics, Vol. 115, Issue 24
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
journal, January 1993
- Klamt, A.; Schüürmann, G.
- J. Chem. Soc., Perkin Trans. 2, Issue 5
Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings
journal, October 2015
- Stavretis, Shelby E.; Atanasov, Mihail; Podlesnyak, Andrey A.
- Inorganic Chemistry, Vol. 54, Issue 20
Introduction of n -electron valence states for multireference perturbation theory
journal, June 2001
- Angeli, C.; Cimiraglia, R.; Evangelisti, S.
- The Journal of Chemical Physics, Vol. 114, Issue 23
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980
- Krishnan, R.; Binkley, J. S.; Seeger, R.
- The Journal of Chemical Physics, Vol. 72, Issue 1
Simple Ligand-Field Theory of d 4 and d 6 Transition Metal Complexes with a C 3 Symmetry Axis
journal, May 2012
- McGarvey, Bruce R.; Telser, Joshua
- Inorganic Chemistry, Vol. 51, Issue 11
The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)–Azido Complex
journal, January 2015
- Schweinfurth, David; Sommer, Michael G.; Atanasov, Mihail
- Journal of the American Chemical Society, Vol. 137, Issue 5
Zero-field splitting in metal complexes
journal, May 2004
- Boča, Roman
- Coordination Chemistry Reviews, Vol. 248, Issue 9-10
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992
- Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart
- The Journal of Chemical Physics, Vol. 97, Issue 4
Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I)
journal, December 2015
- Werncke, C. Gunnar; Suturina, Elizaveta; Bunting, Philip C.
- Chemistry - A European Journal, Vol. 22, Issue 5
Spin-State Tuning at Pseudotetrahedral d 7 Ions: Examining the Structural and Magnetic Phenomena of Four-Coordinate [BP 3 ]Co II −X Systems
journal, May 2005
- Jenkins, David M.; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 127, Issue 19
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
- Betley, Theodore A.; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 126, Issue 20
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
- Hendrich, M. P.; Gunderson, W.; Behan, R. K.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 46
Metal atom dynamics in organometallics: Resolving the dichotomy between Mössbauer and X-ray derived values
journal, March 2010
- Herber, Rolfe H.; Nowik, Israel; Cohen, Shmuel
- Journal of Physics: Conference Series, Vol. 217
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Structural and Spectroscopic Characterization of an Electrophilic Iron Nitrido Complex
journal, August 2008
- Scepaniak, Jeremiah J.; Fulton, Meita D.; Bontchev, Ranko P.
- Journal of the American Chemical Society, Vol. 130, Issue 32
Low-Spin Hexacoordinate Mn(III): Synthesis and Spectroscopic Investigation of Homoleptic Tris(pyrazolyl)borate and Tris(carbene)borate Complexes
journal, December 2012
- Forshaw, Adam P.; Smith, Jeremy M.; Ozarowski, Andrew
- Inorganic Chemistry, Vol. 52, Issue 1
The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes
journal, January 2012
- Hohenberger, Johannes; Ray, Kallol; Meyer, Karsten
- Nature Communications, Vol. 3, Issue 1
AIM2000—A Program to Analyze and Visualize Atoms in Molecules
journal, March 2001
- ,
- Journal of Computational Chemistry, Vol. 22, Issue 5, p. 545-559
Metal atom dynamics in four triferrocenylmethane derivatives and the crystal structure of Fc3COH
journal, January 2009
- Cohen, Shmuel; Ma, Jingxiang; Butenschön, Holger
- Dalton Transactions, Issue 33
A Stable Terminal Imide on Iron
journal, November 2000
- Verma, Atul K.; Nazif, Tamim N.; Achim, Catalina
- Journal of the American Chemical Society, Vol. 122, Issue 44
Zero-field splittings in metHb and metMb with aquo and fluoro ligands: a FD-FT THz-EPR study
journal, May 2013
- Nehrkorn, Joscha; Martins, Berta M.; Holldack, Karsten
- Molecular Physics, Vol. 111, Issue 18-19
Fe(I)-Mediated Reductive Cleavage and Coupling of CO 2 : An Fe II (μ-O,μ-CO)Fe II Core
journal, January 2007
- Lu, Connie C.; Saouma, Caroline T.; Day, Michael W.
- Journal of the American Chemical Society, Vol. 129, Issue 1
Molecular and Electronic Structure of Nitridochromium(V) Complexes with Macrocyclic Amine Ligands
journal, October 1998
- Meyer, Karsten; Bendix, Jesper; Bill, Eckhard
- Inorganic Chemistry, Vol. 37, Issue 20
Novel polypyrazolylborate ligands: coordination control through 3-substituents of the pyrazole ring
journal, May 1987
- Trofimenko, Swiatoslaw; Calabrese, Joseph C.; Thompson, Jeffery S.
- Inorganic Chemistry, Vol. 26, Issue 10
Spin crossover iron( ii ) complexes as PARACEST MRI thermometers
journal, January 2014
- Jeon, Ie-Rang; Park, Jesse G.; Haney, Chad R.
- Chem. Sci., Vol. 5, Issue 6
Ground-State Singlet L 3 Fe-(μ-N)-FeL 3 and L 3 Fe(NR) Complexes Featuring Pseudotetrahedral Fe(II) Centers
journal, February 2005
- Brown, Steven D.; Peters, Jonas C.
- Journal of the American Chemical Society, Vol. 127, Issue 6
Synthesis, Structure, and Reactivity of an Iron(V) Nitride
journal, February 2011
- Scepaniak, J. J.; Vogel, C. S.; Khusniyarov, M. M.
- Science, Vol. 331, Issue 6020
Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study
journal, August 2006
- Neese, Frank
- Journal of the American Chemical Society, Vol. 128, Issue 31
Strongly Donating Scorpionate Ligands
journal, December 2008
- Smith, Jeremy M.
- Comments on Inorganic Chemistry, Vol. 29, Issue 5-6
Orthonormal interelectronic repulsion operators in the parametrical dq model. Application of the model to gaseous ions
journal, July 1988
- Brorson, Michael; Schaeffer, Claus E.
- Inorganic Chemistry, Vol. 27, Issue 14
Iron and tin atom dynamics and hyperfine interactions of two structurally related half-sandwich complexes bearing a distannyl moiety
journal, October 2012
- Herber, Rolfe H.
- Journal of Organometallic Chemistry, Vol. 717
Synthesis and spectroscopic investigations of four-coordinate nickel complexes supported by a strongly donating scorpionate ligand
journal, September 2009
- Nieto, Ismael; Bontchev, Ranko P.; Ozarowski, Andrew
- Inorganica Chimica Acta, Vol. 362, Issue 12
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
journal, May 1989
- Pipek, János; Mezey, Paul G.
- The Journal of Chemical Physics, Vol. 90, Issue 9
Synthesis and Electronic Structure Determination of N -Alkyl-Substituted Bis(imino)pyridine Iron Imides Exhibiting Spin Crossover Behavior
journal, November 2011
- Bowman, Amanda C.; Milsmann, Carsten; Bill, Eckhard
- Journal of the American Chemical Society, Vol. 133, Issue 43
Gaussian Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms
journal, February 1970
- Wachters, A. J. H.
- The Journal of Chemical Physics, Vol. 52, Issue 3
Vibrational Spectroscopy and Analysis of Pseudo-tetrahedral Complexes with Metal Imido Bonds
journal, September 2006
- Mehn, Mark P.; Brown, Steven D.; Jenkins, David M.
- Inorganic Chemistry, Vol. 45, Issue 18
Calibration of the n-electron valence state perturbation theory approach
journal, March 2004
- Havenith, Remco W. A.; Taylor, Peter R.; Angeli, Celestino
- The Journal of Chemical Physics, Vol. 120, Issue 10
A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier
journal, February 2016
- Rechkemmer, Yvonne; Breitgoff, Frauke D.; van der Meer, Margarethe
- Nature Communications, Vol. 7, Issue 1
EasySpin, a comprehensive software package for spectral simulation and analysis in EPR
journal, January 2006
- Stoll, Stefan; Schweiger, Arthur
- Journal of Magnetic Resonance, Vol. 178, Issue 1, p. 42-55
Group 1 and 2 and Early Transition Metal Complexes Bearing N-Heterocyclic Carbene Ligands: Coordination Chemistry, Reactivity, and Applications
journal, August 2014
- Bellemin-Laponnaz, Stéphane; Dagorne, Samuel
- Chemical Reviews, Vol. 114, Issue 18
Terminal Nitrido and Imido Complexes of the late Transition Metals
journal, March 2009
- Berry, John F.
- Comments on Inorganic Chemistry, Vol. 30, Issue 1-2
Catalytic C−H Bond Amination from High-Spin Iron Imido Complexes
journal, April 2011
- King, Evan R.; Hennessy, Elisabeth T.; Betley, Theodore A.
- Journal of the American Chemical Society, Vol. 133, Issue 13
Determination by High-Frequency and -Field EPR of Zero-Field Splitting in Iron(IV) Oxo Complexes: Implications for Intermediates in Nonheme Iron Enzymes
journal, April 2008
- Krzystek, J.; England, Jason; Ray, Kallol
- Inorganic Chemistry, Vol. 47, Issue 9
Calibration of Modern Density Functional Theory Methods for the Prediction of 57 Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
journal, February 2009
- Römelt, Michael; Ye, Shengfa; Neese, Frank
- Inorganic Chemistry, Vol. 48, Issue 3
Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two o -Semiquinonato Type Ligands
journal, August 2002
- Bachler, Vinzenz; Olbrich, Gottfried; Neese, Frank
- Inorganic Chemistry, Vol. 41, Issue 16
Mössbauer Spectroscopy and Transition Metal Chemistry: Fundamentals and Applications
book, January 2011
- Gütlich, Philipp; Bill, Eckhard; Trautwein, Alfred X.
Works referencing / citing this record:
Oxidative P−P Bond Addition to Cobalt(−I): Formation of a Low-Spin Cobalt(III) Phosphanido Complex
journal, November 2017
- Coburger, Peter; Demeshko, Serhiy; Rödl, Christian
- Angewandte Chemie International Edition, Vol. 56, Issue 50
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journal, June 2018
- Rasheed, Waqas; Draksharapu, Apparao; Banerjee, Saikat
- Angewandte Chemie, Vol. 130, Issue 30
Serendipitous discoveries of new coordination modes of the 1,5-regioisomer of 1,2,3-triazoles enroute to the attempted synthesis of a carbon-anchored tri-mesoionic carbene
journal, January 2018
- Suntrup, Lisa; Kleoff, Merlin; Sarkar, Biprajit
- Dalton Transactions, Vol. 47, Issue 24
Nitrogen Reduction to Ammonia on a Biomimetic Mononuclear Iron Centre: Insights into the Nitrogenase Enzyme
journal, December 2017
- Kaczmarek, Monika A.; Malhotra, Abheek; Balan, G. Alex
- Chemistry - A European Journal, Vol. 24, Issue 20
Magnetization Slow Dynamics in Ferrocenium Complexes
journal, July 2019
- Ding, Mei; Hickey, Anne K.; Pink, Maren
- Chemistry – A European Journal, Vol. 25, Issue 45
A Two-Coordinate Iron(II) Imido Complex with NHC Ligation: Synthesis, Characterization, and Its Diversified Reactivity of Nitrene Transfer and C–H Bond Activation
journal, May 2019
- Cheng, Jun; Liu, Jian; Leng, Xuebing
- Inorganic Chemistry, Vol. 58, Issue 11
Crystallographic Evidence for a Sterically Induced Ferryl Tilt in a Non-Heme Oxoiron(IV) Complex that Makes it a Better Oxidant
journal, June 2018
- Rasheed, Waqas; Draksharapu, Apparao; Banerjee, Saikat
- Angewandte Chemie International Edition, Vol. 57, Issue 30
Oxidative P-P-Bindungsaddition an Cobalt(−I): Bildung eines Low-spin-Cobalt(III)-Phosphanidokomplexes
journal, November 2017
- Coburger, Peter; Demeshko, Serhiy; Rödl, Christian
- Angewandte Chemie, Vol. 129, Issue 50
Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional
journal, December 2017
- Prokopiou, Georgia; Kronik, Leeor
- Chemistry - A European Journal, Vol. 24, Issue 20