skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on December 19, 2020

Title: Structural Characterization of a Series of N5‐Ligated Mn IV ‐Oxo Species

Authors:
 [1];  [1];  [2];  [3];  [2]; ORCiD logo [1]
  1. Department of Chemistry and Center for Environmentally, Beneficial CatalysisThe University of Kansas 1567 Irving Hill Road Lawrence KS 66045 USA
  2. Chemical PhysicsDepartment of ChemistryLund University Box 124 221 00 Lund Sweden
  3. Chemical PhysicsDepartment of ChemistryLund University Box 124 221 00 Lund Sweden, Department of ChemistrySchool of Advanced ScienceVellore Institute of Technology Vellore 632014 Tamil Nadu India
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1580145
Grant/Contract Number:  
SC0016359; AC02-76SF00515
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Chemistry - A European Journal
Additional Journal Information:
Journal Name: Chemistry - A European Journal; Journal ID: ISSN 0947-6539
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Massie, Allyssa A., Denler, Melissa C., Singh, Reena, Sinha, Arup, Nordlander, Ebbe, and Jackson, Timothy A. Structural Characterization of a Series of N5‐Ligated Mn IV ‐Oxo Species. Germany: N. p., 2019. Web. doi:10.1002/chem.201904434.
Massie, Allyssa A., Denler, Melissa C., Singh, Reena, Sinha, Arup, Nordlander, Ebbe, & Jackson, Timothy A. Structural Characterization of a Series of N5‐Ligated Mn IV ‐Oxo Species. Germany. doi:10.1002/chem.201904434.
Massie, Allyssa A., Denler, Melissa C., Singh, Reena, Sinha, Arup, Nordlander, Ebbe, and Jackson, Timothy A. Fri . "Structural Characterization of a Series of N5‐Ligated Mn IV ‐Oxo Species". Germany. doi:10.1002/chem.201904434.
@article{osti_1580145,
title = {Structural Characterization of a Series of N5‐Ligated Mn IV ‐Oxo Species},
author = {Massie, Allyssa A. and Denler, Melissa C. and Singh, Reena and Sinha, Arup and Nordlander, Ebbe and Jackson, Timothy A.},
abstractNote = {},
doi = {10.1002/chem.201904434},
journal = {Chemistry - A European Journal},
number = ,
volume = ,
place = {Germany},
year = {2019},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 19, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005


Brønsted Acid-Promoted C–H Bond Cleavage via Electron Transfer from Toluene Derivatives to a Protonated Nonheme Iron(IV)-Oxo Complex with No Kinetic Isotope Effect
journal, March 2013

  • Park, Jiyun; Lee, Yong-Min; Nam, Wonwoo
  • Journal of the American Chemical Society, Vol. 135, Issue 13
  • DOI: 10.1021/ja311662w

Equatorial Ligand Perturbations Influence the Reactivity of Manganese(IV)-Oxo Complexes
journal, March 2017

  • Massie, Allyssa A.; Denler, Melissa C.; Cardoso, Luísa Thiara
  • Angewandte Chemie International Edition, Vol. 56, Issue 15
  • DOI: 10.1002/anie.201612309

Redox Potential and C−H Bond Cleaving Properties of a Nonheme Fe IV ═O Complex in Aqueous Solution
journal, June 2010

  • Wang, Dong; Zhang, Mo; Bühlmann, Philippe
  • Journal of the American Chemical Society, Vol. 132, Issue 22
  • DOI: 10.1021/ja909923w

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

  • Neese, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.81

A Mononuclear Non-Heme Manganese(IV)–Oxo Complex Binding Redox-Inactive Metal Ions
journal, January 2013

  • Chen, Junying; Lee, Yong-Min; Davis, Katherine M.
  • Journal of the American Chemical Society, Vol. 135, Issue 17
  • DOI: 10.1021/ja312113p

[Mn(tmc)(O2)]+: A Side-On Peroxido Manganese(III) Complex Bearing a Non-Heme Ligand
journal, January 2007

  • Seo, Mi Sook; Kim, Ja Young; Annaraj, Jamespandi
  • Angewandte Chemie, Vol. 119, Issue 3
  • DOI: 10.1002/ange.200603414

Acidity of Strong Acids in Water and Dimethyl Sulfoxide
journal, May 2016

  • Trummal, Aleksander; Lipping, Lauri; Kaljurand, Ivari
  • The Journal of Physical Chemistry A, Vol. 120, Issue 20
  • DOI: 10.1021/acs.jpca.6b02253

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n

Evidence for Hydrogen Abstraction from C1 of Taurine by the High-Spin Fe(IV) Intermediate Detected during Oxygen Activation by Taurine:α-Ketoglutarate Dioxygenase (TauD)
journal, October 2003

  • Price, John C.; Barr, Eric W.; Glass, Timothy E.
  • Journal of the American Chemical Society, Vol. 125, Issue 43
  • DOI: 10.1021/ja037400h

Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity
journal, April 2016

  • Srnec, Martin; Wong, Shaun D.; Matthews, Megan L.
  • Journal of the American Chemical Society, Vol. 138, Issue 15
  • DOI: 10.1021/jacs.6b01151

Tuning the reactivity of mononuclear nonheme manganese( iv )-oxo complexes by triflic acid
journal, January 2015

  • Chen, Junying; Yoon, Heejung; Lee, Yong-Min
  • Chemical Science, Vol. 6, Issue 6
  • DOI: 10.1039/C5SC00535C

Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity
journal, November 2016

  • Leto, Domenick F.; Massie, Allyssa A.; Rice, Derek B.
  • Journal of the American Chemical Society, Vol. 138, Issue 47
  • DOI: 10.1021/jacs.6b08661

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, Vol. 130, Issue 30
  • DOI: 10.1002/ange.201804836

A Highly Reactive Mononuclear Non-Heme Manganese(IV)–Oxo Complex That Can Activate the Strong C–H Bonds of Alkanes
journal, December 2011

  • Wu, Xiujuan; Seo, Mi Sook; Davis, Katherine M.
  • Journal of the American Chemical Society, Vol. 133, Issue 50
  • DOI: 10.1021/ja208523u

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations
journal, June 2005

  • Klinker, Eric J.; Kaizer, József; Brennessel, William W.
  • Angewandte Chemie, Vol. 117, Issue 24
  • DOI: 10.1002/ange.200500485

Characterization of an Oxo(porphyrinato)manganese(IV) Complex by X-ray Absorption Spectroscopy
journal, February 1995

  • Charnock, John M.; Garner, C. David; Trautwein, Alfred X.
  • Angewandte Chemie International Edition in English, Vol. 34, Issue 3
  • DOI: 10.1002/anie.199503431

Structure and Chemistry of Cytochrome P450
journal, June 2005

  • Denisov, Ilia G.; Makris, Thomas M.; Sligar, Stephen G.
  • Chemical Reviews, Vol. 105, Issue 6
  • DOI: 10.1021/cr0307143

Spectroscopic and Quantum Chemical Studies on Low-Spin Fe IV O Complexes:  Fe−O Bonding and Its Contributions to Reactivity
journal, December 2007

  • Decker, Andrea; Rohde, Jan-Uwe; Klinker, Eric J.
  • Journal of the American Chemical Society, Vol. 129, Issue 51
  • DOI: 10.1021/ja074900s

Mn IV -Oxo complex of a bis(benzimidazolyl)-containing N5 ligand reveals different reactivity trends for Mn IV -oxo than Fe IV -oxo species
journal, January 2019

  • Denler, Melissa C.; Massie, Allyssa A.; Singh, Reena
  • Dalton Transactions, Vol. 48, Issue 15
  • DOI: 10.1039/C9DT00308H

Theoretical x-ray absorption fine structure standards
journal, July 1991

  • Rehr, J. J.; Mustre de Leon, J.; Zabinsky, S. I.
  • Journal of the American Chemical Society, Vol. 113, Issue 14
  • DOI: 10.1021/ja00014a001

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
  • DOI: 10.1063/1.463096

Mononuclear nonheme iron( iv )–oxo and manganese( iv )–oxo complexes in oxidation reactions: experimental results prove theoretical prediction
journal, January 2015

  • Chen, Junying; Cho, Kyung-Bin; Lee, Yong-Min
  • Chemical Communications, Vol. 51, Issue 66
  • DOI: 10.1039/C5CC04217H

Status of Reactive Non-Heme Metal–Oxygen Intermediates in Chemical and Enzymatic Reactions
journal, August 2014

  • Ray, Kallol; Pfaff, Florian Felix; Wang, Bin
  • Journal of the American Chemical Society, Vol. 136, Issue 40
  • DOI: 10.1021/ja507807v

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

A Balancing Act: Stability versus Reactivity of Mn(O) Complexes
journal, September 2015


Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

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

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Evidence for a Precursor Complex in CH Hydrogen Atom Transfer Reactions Mediated by a Manganese(IV) Oxo Complex
journal, April 2011

  • Garcia-Bosch, Isaac; Company, Anna; Cady, Clyde W.
  • Angewandte Chemie International Edition, Vol. 50, Issue 25
  • DOI: 10.1002/anie.201100907

Reactivity of an Fe IV -Oxo Complex with Protons and Oxidants
journal, September 2016

  • Hill, Ethan A.; Weitz, Andrew C.; Onderko, Elizabeth
  • Journal of the American Chemical Society, Vol. 138, Issue 40
  • DOI: 10.1021/jacs.6b07633

A Two-State Reactivity Model Explains Unusual Kinetic Isotope Effect Patterns in CH Bond Cleavage by Nonheme Oxoiron(IV) Complexes
journal, January 2009

  • Klinker, Eric J.; Shaik, Sason; Hirao, Hajime
  • Angewandte Chemie International Edition, Vol. 48, Issue 7
  • DOI: 10.1002/anie.200804029

Saturation Kinetics in Phenolic O–H Bond Oxidation by a Mononuclear Mn(III)–OH Complex Derived from Dioxygen
journal, June 2014

  • Wijeratne, Gayan B.; Corzine, Briana; Day, Victor W.
  • Inorganic Chemistry, Vol. 53, Issue 14
  • DOI: 10.1021/ic500943k

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations
journal, June 2005

  • Klinker, Eric J.; Kaizer, József; Brennessel, William W.
  • Angewandte Chemie International Edition, Vol. 44, Issue 24
  • DOI: 10.1002/anie.200500485

Density Functional Theory and Hydrogen Bonds: Are We There Yet?
journal, February 2015


Spectroscopic properties and reactivity of a mononuclear oxomanganese(iv) complex
journal, January 2013

  • Leto, Domenick F.; Ingram, Rena; Day, Victor W.
  • Chemical Communications, Vol. 49, Issue 47
  • DOI: 10.1039/c3cc00244f

X-ray absorption spectroscopy in coordination chemistry
journal, September 1999


Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes
journal, June 2006

  • Hirao, Hajime; Kumar, Devesh; Que, Lawrence
  • Journal of the American Chemical Society, Vol. 128, Issue 26
  • DOI: 10.1021/ja061609o

Nonheme Fe IV O Complexes That Can Oxidize the C−H Bonds of Cyclohexane at Room Temperature
journal, January 2004

  • Kaizer, József; Klinker, Eric J.; Oh, Na Young
  • Journal of the American Chemical Society, Vol. 126, Issue 2
  • DOI: 10.1021/ja037288n

Oxo- and Hydroxomanganese(IV) Adducts: A Comparative Spectroscopic and Computational Study
journal, August 2010

  • Chattopadhyay, Swarup; Geiger, Robert A.; Yin, Guochuan
  • Inorganic Chemistry, Vol. 49, Issue 16
  • DOI: 10.1021/ic101014g

Toward the Synthesis of More Reactive S = 2 Non-Heme Oxoiron(IV) Complexes
journal, July 2015


Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003


Equatorial Ligand Perturbations Influence the Reactivity of Manganese(IV)-Oxo Complexes
journal, March 2017

  • Massie, Allyssa A.; Denler, Melissa C.; Cardoso, Luísa Thiara
  • Angewandte Chemie, Vol. 129, Issue 15
  • DOI: 10.1002/ange.201612309

A Two-State Reactivity Model Explains Unusual Kinetic Isotope Effect Patterns in CH Bond Cleavage by Nonheme Oxoiron(IV) Complexes
journal, January 2009

  • Klinker, Eric J.; Shaik, Sason; Hirao, Hajime
  • Angewandte Chemie, Vol. 121, Issue 7
  • DOI: 10.1002/ange.200804029

Synthetic Mononuclear Nonheme Iron–Oxygen Intermediates
journal, July 2015


Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2
journal, July 2013

  • Wong, Shaun D.; Srnec, Martin; Matthews, Megan L.
  • Nature, Vol. 499, Issue 7458
  • DOI: 10.1038/nature12304

Oxygen Activation and Radical Transformations in Heme Proteins and Metalloporphyrins
journal, December 2017


A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
journal, July 2006


[Mn(tmc)(O2)]+: A Side-On Peroxido Manganese(III) Complex Bearing a Non-Heme Ligand
journal, January 2007

  • Seo, Mi Sook; Kim, Ja Young; Annaraj, Jamespandi
  • Angewandte Chemie International Edition, Vol. 46, Issue 3
  • DOI: 10.1002/anie.200603414

Heme and Nonheme High-Valent Iron and Manganese Oxo Cores in Biological and Abiological Oxidation Reactions
journal, December 2018


Fe(II)/α-Ketoglutarate-Dependent Hydroxylases and Related Enzymes
journal, January 2004

  • Hausinger, Robert P.
  • Critical Reviews in Biochemistry and Molecular Biology, Vol. 39, Issue 1
  • DOI: 10.1080/10409230490440541

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
journal, April 1994

  • Schäfer, Ansgar; Huber, Christian; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.467146

Theoretical Investigations into C–H Bond Activation Reaction by Nonheme Mn IV O Complexes: Multistate Reactivity with No Oxygen Rebound
journal, September 2012

  • Cho, Kyung-Bin; Shaik, Sason; Nam, Wonwoo
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 19
  • DOI: 10.1021/jz301241z

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics
journal, November 2010


Fityk : a general-purpose peak fitting program
journal, September 2010


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
  • DOI: 10.1002/anie.201804836

Nonheme Fe(IV) Oxo Complexes of Two New Pentadentate Ligands and Their Hydrogen-Atom and Oxygen-Atom Transfer Reactions
journal, July 2015

  • Mitra, Mainak; Nimir, Hassan; Demeshko, Serhiy
  • Inorganic Chemistry, Vol. 54, Issue 15
  • DOI: 10.1021/ic5029564

Evidence for a Precursor Complex in CH Hydrogen Atom Transfer Reactions Mediated by a Manganese(IV) Oxo Complex
journal, April 2011

  • Garcia-Bosch, Isaac; Company, Anna; Cady, Clyde W.
  • Angewandte Chemie, Vol. 123, Issue 25
  • DOI: 10.1002/ange.201100907

Charakterisierung eines Oxo(porphyrinato)-mangan(IV)-Komplexes mit Röntgenabsorptionsspektroskopie
journal, February 1995