Dioxygen Activation by Non‐Adiabatic Oxidative Addition to a Single Metal Center

Akturk, Eser S.; Yap, Glenn P. A.; Theopold, Klaus H.

doi:10.1002/ange.201508777

Title: Dioxygen Activation by Non‐Adiabatic Oxidative Addition to a Single Metal Center (in German)

Abstract

Abstract A chromium(I) dinitrogen complex reacts rapidly with O ₂ to form the mononuclear dioxo complex [Tp ^{t Bu,Me} Cr ^V (O) ₂ ] (Tp ^{t Bu,Me} =hydrotris(3‐ tert ‐butyl‐5‐methylpyrazolyl)borate), whereas the analogous reaction with sulfur stops at the persulfido complex [Tp ^{t Bu,Me} Cr ^III (S ₂ )]. The transformation of the putative peroxo intermediate [Tp ^{t Bu,Me} Cr ^III (O ₂ )] (S= ³ / ₂ ) into [Tp ^{t Bu,Me} Cr ^V (O) ₂ ] (S= ¹ / ₂ ) is spin‐forbidden. The minimum‐energy crossing point for the two potential energy surfaces has been identified. Although the dinuclear complex [(Tp ^{t Bu,Me} Cr) ₂ (μ‐O) ₂ ] exists, mechanistic experiments suggest that O ₂ activation occurs on a single metal center, by an oxidative addition on the quartet surface followed by crossover to the doublet surface.

Authors:: Akturk, Eser S.; Yap, Glenn P. A.; Theopold, Klaus H.

Publication Date:: Fri Oct 16 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 2279221

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Angewandte Chemie

Additional Journal Information:: Journal Name: Angewandte Chemie Journal Volume: 127 Journal Issue: 49; Journal ID: ISSN 0044-8249

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Germany

Language:: German

Citation Formats


                    Akturk, Eser S., Yap, Glenn P. A., and Theopold, Klaus H. Dioxygen Activation by Non‐Adiabatic Oxidative Addition to a Single Metal Center.  Germany: N. p., 2015. 
Web.  doi:10.1002/ange.201508777.

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                    Akturk, Eser S., Yap, Glenn P. A., & Theopold, Klaus H. Dioxygen Activation by Non‐Adiabatic Oxidative Addition to a Single Metal Center.  Germany.  https://doi.org/10.1002/ange.201508777

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                    Akturk, Eser S., Yap, Glenn P. A., and Theopold, Klaus H. Fri .  
"Dioxygen Activation by Non‐Adiabatic Oxidative Addition to a Single Metal Center".  Germany.  https://doi.org/10.1002/ange.201508777.

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@article{osti_2279221,

  title        = {Dioxygen Activation by Non‐Adiabatic Oxidative Addition to a Single Metal Center},

  author       = {Akturk, Eser S. and Yap, Glenn P. A. and Theopold, Klaus H.},

  abstractNote = {Abstract A chromium(I) dinitrogen complex reacts rapidly with O 2 to form the mononuclear dioxo complex [Tp t Bu,Me Cr V (O) 2 ] (Tp t Bu,Me =hydrotris(3‐ tert ‐butyl‐5‐methylpyrazolyl)borate), whereas the analogous reaction with sulfur stops at the persulfido complex [Tp t Bu,Me Cr III (S 2 )]. The transformation of the putative peroxo intermediate [Tp t Bu,Me Cr III (O 2 )] (S= 3 / 2 ) into [Tp t Bu,Me Cr V (O) 2 ] (S= 1 / 2 ) is spin‐forbidden. The minimum‐energy crossing point for the two potential energy surfaces has been identified. Although the dinuclear complex [(Tp t Bu,Me Cr) 2 (μ‐O) 2 ] exists, mechanistic experiments suggest that O 2 activation occurs on a single metal center, by an oxidative addition on the quartet surface followed by crossover to the doublet surface.},

  doi          = {10.1002/ange.201508777},

  journal      = {Angewandte Chemie},

  number       = 49,

  volume       = 127,

  place        = {Germany},

  year         = {Fri Oct 16 00:00:00 EDT 2015},

  month        = {Fri Oct 16 00:00:00 EDT 2015}

}

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Works referenced in this record:

Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
journal, December 2009

Gong, Yu; Zhou, Mingfei; Andrews, Lester
Chemical Reviews, Vol. 109, Issue 12
DOI: 10.1021/cr900185x

Mechanism-based design of labile precursors for chromium( i ) chemistry
journal, January 2015

Akturk, Eser S.; Yap, Glenn P. A.; Theopold, Klaus H.
Chemical Communications, Vol. 51, Issue 84
DOI: 10.1039/C5CC05993C

A Tale of Two Isomers: A Stable Phenyl Hydride and a High-Spin (S=3) Benzene Complex of Chromium
journal, September 2007

Monillas, Wesley H.; Yap, Glenn P. A.; Theopold, Klaus H.
Angewandte Chemie, Vol. 119, Issue 35
DOI: 10.1002/ange.200701933

Disproportionation of sulfur dioxide to octasulfur and sulfur trioxide on Cp2Cr2S5. Crystallographic and sulfur-34-labeling evidence for an oxygen-transfer mechanism and observation of facile exchange of Cr2S5 core sulfurs with 34S. Structures of Cp2Cr2(.mu.-S)(.mu.-.eta.2-S2)(.mu.-.eta.1-SS.cntdot.SO2).cntdot.SO2 and Cp*2Cr2(.mu.-S)(.mu.-.eta.2-S2)(.mu.-SSO3)
journal, September 1992

Toupadakis, Andreas; Kubas, Gregory J.; Burns, Carol J.
Inorganic Chemistry, Vol. 31, Issue 18
DOI: 10.1021/ic00044a025

Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
journal, November 2002

Poli, Rinaldo; Harvey, Jeremy N.
Chemical Society Reviews, Vol. 32, Issue 1
DOI: 10.1039/b200675h

Chromium Dioxide Cation OCrO ⁺ in the Gas Phase: Structure, Electronic States, and the Reactivity with Hydrogen and Hydrocarbons ¹
journal, January 1996

Fiedler, Andreas; Kretzschmar, Ilona; Schröder, Detlef
Journal of the American Chemical Society, Vol. 118, Issue 41
DOI: 10.1021/ja960157k

Untersuchungen zur Reaktivität von Cyclopentadienylchromsulfiden Gegenüber Luftsauerstoff und Elektrophilen und Röntgenstrukturanalyse von Cp2Cr2(μ,η2-S2)(μ-S2) (Cp = η5-C5Me5)
journal, January 1989

Brunner, Henri; Pfauntsch, Joachim; Wachter, Joachim
Journal of Organometallic Chemistry, Vol. 359, Issue 2
DOI: 10.1016/0022-328X(89)85427-0

Understanding the kinetics of spin-forbidden chemical reactions
journal, January 2007

Harvey, Jeremy N.
Phys. Chem. Chem. Phys., Vol. 9, Issue 3
DOI: 10.1039/B614390C

Understanding the reactivity of transition metal complexes involving multiple spin states
journal, March 2003

Harvey, J.
Coordination Chemistry Reviews, Vol. 238-239
DOI: 10.1016/S0010-8545(02)00283-7

Two-State Reactivity as a New Concept in Organometallic Chemistry ^§
journal, March 2000

Schröder, Detlef; Shaik, Sason; Schwarz, Helmut
Accounts of Chemical Research, Vol. 33, Issue 3
DOI: 10.1021/ar990028j

Mehrfachbindungen zwischen hauptgruppenelementen und übergangsmetallen
journal, April 1985

Herrmann, Wolfgang A.; Rohrmann, Jürgen; Nöth, Heinrich
Journal of Organometallic Chemistry, Vol. 284, Issue 2
DOI: 10.1016/0022-328X(85)87212-0

Reactivity of Dioxygen−Copper Systems
journal, February 2004

Lewis, Elizabeth A.; Tolman, William B.
Chemical Reviews, Vol. 104, Issue 2
DOI: 10.1021/cr020633r

C−H Bond Activations by Metal Oxo Compounds
journal, February 2010

Gunay, Ahmet; Theopold, Klaus H.
Chemical Reviews, Vol. 110, Issue 2
DOI: 10.1021/cr900269x

The Direct Oxidative Addition of O ₂ to a Mononuclear Cr(I) Complex Is Spin Forbidden
journal, October 2013

Dai, Fang; Yap, Glenn P. A.; Theopold, Klaus H.
Journal of the American Chemical Society, Vol. 135, Issue 45
DOI: 10.1021/ja408357x

Quintuple Bond Reactivity toward Group 16 and 17 Elements: Addition vs Insertion
journal, December 2012

Tamne, Emmanuel Sobgwi; Noor, Awal; Qayyum, Sadaf
Inorganic Chemistry, Vol. 52, Issue 1
DOI: 10.1021/ic3020805

Variable character of O--O and M--O bonding in side-on ( 2) 1:1 metal complexes of O2
journal, March 2003

Cramer, C. J.; Tolman, W. B.; Theopold, K. H.
Proceedings of the National Academy of Sciences, Vol. 100, Issue 7
DOI: 10.1073/pnas.0535926100

Chemistry of [CpCr(CO)3]2. Synthesis of Cp2Cr2(CO)4S, Cp2Cr2(CO)4S2, and Cp2Cr2(CO)5S2. Crystal structure and reactivity of Cp2Cr2(CO)4S2 and Cp2Cr2(CO)5S2
journal, May 1987

Goh, Lai Yoong.; Hambley, Trevor W.; Robertson, Glen B.
Organometallics, Vol. 6, Issue 5
DOI: 10.1021/om00148a024

Spin-forbidden reactions: computational insight into mechanisms and kinetics: Spin-forbidden reactions
journal, June 2013

Harvey, Jeremy N.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
DOI: 10.1002/wcms.1154

A Tale of Two Isomers: A Stable Phenyl Hydride and a High-Spin (S=3) Benzene Complex of Chromium
journal, September 2007

Monillas, Wesley H.; Yap, Glenn P. A.; Theopold, Klaus H.
Angewandte Chemie International Edition, Vol. 46, Issue 35
DOI: 10.1002/anie.200701933

Structure and Spectroscopy of Copper−Dioxygen Complexes
journal, February 2004

Mirica, Liviu M.; Ottenwaelder, Xavier; Stack, T. Daniel P.
Chemical Reviews, Vol. 104, Issue 2
DOI: 10.1021/cr020632z

Spin-state changes and reactivity in transition metal chemistry: Reactivity of iron tetracarbonyl
book, July 2009

Besora, Maria; Carreón-Macedo, José-Luis; Cimas, Álvaro
Advances in Inorganic Chemistry
DOI: 10.1016/S0898-8838(09)00210-4

Spin Surface Crossing in Chromium-Mediated Olefin Epoxidation with O ₂
journal, March 2002

Hess, James S.; Leelasubcharoen, Somying; Rheingold, Arnold L.
Journal of the American Chemical Society, Vol. 124, Issue 11
DOI: 10.1021/ja0167553

Sulphur chromium complexes: syntheses and crystal structures of (η ⁵ C ₅ H ₅ ) ₂ Cr ₂ (CO) ₄ S and (η ⁵ -C ₅ H ₅ ) ₂ Cr ₂ (CO) ₅ S ₂
journal, January 1983

Goh, Lai Yoong; Hambley, Trevor W.; Robertson, Glen B.
J. Chem. Soc., Chem. Commun., Issue 23
DOI: 10.1039/C39830001458

A Structurally Characterized Chromium(III) Superoxide Complex Features “Side-on” Bonding
journal, July 2002

Qin, Kun; Incarvito, Christopher D.; Rheingold, Arnold L.
Angewandte Chemie, Vol. 114, Issue 13
DOI: 10.1002/1521-3757(20020703)114:13<2439::AID-ANGE2439>3.0.CO;2-E

Can Spin State Change Slow Organometallic Reactions?
journal, November 1995

Detrich, Jennifer L.; Reinaud, Olivia M.; Rheingold, Arnold L.
Journal of the American Chemical Society, Vol. 117, Issue 47
DOI: 10.1021/ja00152a015

Metal-Dioxygen Complexes: A Perspective
journal, May 1994

Klotz, Irving M.; Kurtz, Donald M.
Chemical Reviews, Vol. 94, Issue 3
DOI: 10.1021/cr00027a001

Sulfurization and Selenization of the Halfsandwich Nitrosylmetal Complexes CpM(CO)2NO (M = Cr, Mo) and CpM(NO)I2 (M = Mo, W)
journal, November 1993

Herberhold, Max; Jin, Guo-Xin; Rheingold, Arnold L.
Zeitschrift für Naturforschung B, Vol. 48, Issue 11
DOI: 10.1515/znb-1993-1106

Biochemistry of Dioxygen
book, January 1985

Ingraham, Llyod L.; Meyer, Damon L.
DOI: 10.1007/978-1-4613-2475-1

Peroxo and Superoxo Complexes of Chromium, Molybdenum, and Tungsten
journal, May 1994

Dickman, Michael H.; Pope, Michael T.
Chemical Reviews, Vol. 94, Issue 3
DOI: 10.1021/cr00027a002

Dioxygen Activation at Monovalent Nickel
journal, July 2007

Kieber-Emmons, Matthew T.; Riordan, Charles G.
Accounts of Chemical Research, Vol. 40, Issue 7
DOI: 10.1021/ar700043n

A Structurally Characterized Chromium(III) Superoxide Complex Features “Side-on” Bonding
journal, July 2002

Qin, Kun; Incarvito, Christopher D.; Rheingold, Arnold L.
Angewandte Chemie International Edition, Vol. 41, Issue 13
DOI: 10.1002/1521-3773(20020703)41:13<2333::AID-ANIE2333>3.0.CO;2-F

Dioxygen Activation at Mononuclear Nonheme Iron Active Sites: Enzymes, Models, and Intermediates
journal, February 2004

Costas, Miquel; Mehn, Mark P.; Jensen, Michael P.
Chemical Reviews, Vol. 104, Issue 2
DOI: 10.1021/cr020628n

Synthesis and crystal structure of (.eta.5-C5Me5)2Cr2S5 containing an unusual bridging disulfur ligand .eta.1-(.mu.-S,S)
journal, March 1982

Brunner, Henri; Wachter, Joachim; Guggolz, Ernst
Journal of the American Chemical Society, Vol. 104, Issue 6
DOI: 10.1021/ja00370a065

The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
journal, April 1998

Harvey, Jeremy N.; Aschi, Massimiliano; Schwarz, Helmut
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 99, Issue 2
DOI: 10.1007/s002140050309

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Title: Dioxygen Activation by Non‐Adiabatic Oxidative Addition to a Single Metal Center (in German)

Abstract

Citation Formats

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