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Title: Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes

Abstract

We studied spin states of Fe 2+ion, gaseous FeO, and 14 Fe(ii), Fe(iii) and Fe(iv) complexes using density functional theory.

Authors:
ORCiD logo [1];  [1];  [2];  [1];  [2]; ORCiD logo [1]
  1. Department of Chemistry; University of Minnesota; Minneapolis; USA; Chemical Theory Center and Minnesota Supercomputing Institute
  2. Department of Chemistry; University of Minnesota; Minneapolis; USA; Center for Metals in Biocatalysis
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535192
DOE Contract Number:  
SC0008688
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 20; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Verma, Pragya, Varga, Zoltan, Klein, Johannes E. M. N., Cramer, Christopher J., Que, Lawrence, and Truhlar, Donald G. Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes. United States: N. p., 2017. Web. doi:10.1039/c7cp01263b.
Verma, Pragya, Varga, Zoltan, Klein, Johannes E. M. N., Cramer, Christopher J., Que, Lawrence, & Truhlar, Donald G. Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes. United States. doi:10.1039/c7cp01263b.
Verma, Pragya, Varga, Zoltan, Klein, Johannes E. M. N., Cramer, Christopher J., Que, Lawrence, and Truhlar, Donald G. Sun . "Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes". United States. doi:10.1039/c7cp01263b.
@article{osti_1535192,
title = {Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes},
author = {Verma, Pragya and Varga, Zoltan and Klein, Johannes E. M. N. and Cramer, Christopher J. and Que, Lawrence and Truhlar, Donald G.},
abstractNote = {We studied spin states of Fe2+ion, gaseous FeO, and 14 Fe(ii), Fe(iii) and Fe(iv) complexes using density functional theory.},
doi = {10.1039/c7cp01263b},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 20,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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  • Malassa, Astrid; Görls, Helmar; Buchholz, Axel
  • Zeitschrift für anorganische und allgemeine Chemie, Vol. 632, Issue 14
  • DOI: 10.1002/zaac.200600200

A Thiolate-Ligated Nonheme Oxoiron(IV) Complex Relevant to Cytochrome P450
journal, November 2005


First principles study of the ground and excited states of FeO, FeO + , and FeO
journal, June 2011

  • Sakellaris, Constantine N.; Miliordos, Evangelos; Mavridis, Aristides
  • The Journal of Chemical Physics, Vol. 134, Issue 23
  • DOI: 10.1063/1.3598529

Spectroscopic properties of the 5Δi ground state of FeO
journal, September 1982


Axial ligand tuning of a nonheme iron(IV) oxo unit for hydrogen atom abstraction
journal, November 2007

  • Sastri, C. V.; Lee, J.; Oh, K.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 49
  • DOI: 10.1073/pnas.0709471104

A Two-State Reactivity Rationale for Counterintuitive Axial Ligand Effects on the CH Activation Reactivity of Nonheme FeIVO Oxidants
journal, February 2008

  • Hirao, Hajime; Que, Lawrence; Nam, Wonwoo
  • Chemistry - A European Journal, Vol. 14, Issue 6
  • DOI: 10.1002/chem.200701739

How Does Tunneling Contribute to Counterintuitive H-Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes?
journal, January 2015

  • Mandal, Debasish; Ramanan, Rajeev; Usharani, Dandamudi
  • Journal of the American Chemical Society, Vol. 137, Issue 2
  • DOI: 10.1021/ja509465w

High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy
journal, January 2013


Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents
journal, December 2010

  • Shaik, Sason; Chen, Hui; Janardanan, Deepa
  • Nature Chemistry, Vol. 3, Issue 1
  • DOI: 10.1038/nchem.943

Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories
journal, April 2010

  • Chen, Hui; Lai, Wenzhen; Shaik, Sason
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 10
  • DOI: 10.1021/jz100359h

A change in the oxidation state of iron: scandium is not innocent
journal, January 2013


What factors influence the reactivity of C–H hydroxylation and C=C epoxidation by [FeIV(Lax)(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(O)]n+
journal, September 2015

  • Yi, Wang; Yuan, Liu; Kun, Yang
  • JBIC Journal of Biological Inorganic Chemistry, Vol. 20, Issue 7
  • DOI: 10.1007/s00775-015-1294-y

Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules
journal, October 2008

  • Johansson, Adam Johannes; Blomberg, Margareta R. A.; Siegbahn, Per E. M.
  • The Journal of Chemical Physics, Vol. 129, Issue 15
  • DOI: 10.1063/1.2991180

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
journal, March 2008

  • Valero, Rosendo; Costa, Ramon; de P. R. Moreira, Ibério
  • The Journal of Chemical Physics, Vol. 128, Issue 11
  • DOI: 10.1063/1.2838987

Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
journal, January 1996

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 104, Issue 3
  • DOI: 10.1063/1.470829

Symmetry in density-functional theory
journal, April 1993


On the definition of local spin in relativistic and nonrelativistic quantum chemistry
journal, January 2007


Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
journal, July 2008

  • Güell, Mireia; Luis, Josep M.; Solà, Miquel
  • The Journal of Physical Chemistry A, Vol. 112, Issue 28
  • DOI: 10.1021/jp803441m

Spin-State-Corrected Gaussian-Type Orbital Basis Sets
journal, July 2010

  • Swart, Marcel; Güell, Mireia; Luis, Josep M.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 26
  • DOI: 10.1021/jp102712z

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
journal, January 2011

  • Goerigk, Lars; Grimme, Stefan
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 14
  • DOI: 10.1039/c0cp02984j

The millimeter-wave spectrum of FeO in its X5Δi state (v = 0): a study of all five spin components
journal, July 1996


The permanent electric dipole moments of iron monoxide, FeO
journal, January 2004

  • Steimle, T. C.; Gengler, Jamie; Hodges, Philip J.
  • The Journal of Chemical Physics, Vol. 121, Issue 24
  • DOI: 10.1063/1.1822923

Mass selected anion-zero kinetic energy photoelectron spectroscopy (anion-ZEKE): Ground and low excited states of FeO
journal, August 1997

  • Drechsler, G.; Boesl, U.; Bä\Smann, C.
  • The Journal of Chemical Physics, Vol. 107, Issue 7
  • DOI: 10.1063/1.474622

Observations on the electronic spectrum of gaseous FeO
journal, December 1980


Low-lying states of FeO and FeO by slow photoelectron spectroscopy
journal, May 2014