Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites [Oxidation of ethane to ethanol by nitrous oxide in a metal–organic framework with coordinatively unsaturated iron(II) sites]

Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A.; Queen, Wendy L.; Hudson, Matthew R.; Planas, Nora; Borycz, Joshua; Dzubak, Allison L.; Verma, Pragya; Lee, Kyuho; Bonino, Francesca; Crocella, Valentina; Yano, Junko; Bordiga, Silvia; Truhlar, Donald G.; Gagliardi, Laura; Brown, Craig M.; Long, Jeffrey R.

doi:10.1038/nchem.1956

Oxidation of ethane to ethanol by N₂O in a metal–organic framework with coordinatively unsaturated iron(II) sites [Oxidation of ethane to ethanol by nitrous oxide in a metal–organic framework with coordinatively unsaturated iron(II) sites]

Journal Article · Sun May 18 00:00:00 EDT 2014 · Nature Chemistry

DOI:https://doi.org/10.1038/nchem.1956· OSTI ID:1458980

Xiao, Dianne J. ^[1]; Bloch, Eric D. ^[2]; Mason, Jarad A. ^[2]; Queen, Wendy L. ^[3]; Hudson, Matthew R. ^[4]; Planas, Nora ^[5]; Borycz, Joshua ^[5]; Dzubak, Allison L. ^[5]; Verma, Pragya ^[5]; ^[3]; Bonino, Francesca ^[6]; Crocella, Valentina ^[6]; Yano, Junko ^[3]; Bordiga, Silvia ^[6]; Truhlar, Donald G. ^[5]; Gagliardi, Laura ^[5]; Brown, Craig M. ^[7]; Long, Jeffrey R. ^[8]

Univ. of California, Berkeley, CA (United States); University of Minnesota Nanoporous Materials Genome Center
Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Univ. of Minnesota, Minneapolis, MN (United States)
Univ. of Turin, Torino (Italy)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Delaware, Newark, DE (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Enzymatic heme and non-heme high-valent iron-oxo species are known to activate strong C–H bonds with relative ease, yet duplicating this reactivity in a synthetic system remains a formidable challenge. While the instability of the terminal iron-oxo moiety is perhaps the foremost obstacle, steric and electronic factors also limit the activity of previously reported mononuclear iron(IV)-oxo compounds. In particular, while nature’s non-heme iron(IV)-oxos possess high-spin S = 2 ground states, this electronic configuration has proven difficult to achieve in a molecular species. These challenges may be mitigated within metal-organic frameworks featuring site-isolated iron centers in a constrained, weak-field ligand environment. As a result, we show that the metal-organic framework Fe₂(dobdc) and its magnesium-diluted analogue, Fe_0.1Mg_1.9(dobdc), are able to convert ethane into ethanol and acetaldehyde using nitrous oxide as the terminal oxidant. Electronic structure calculations indicate that the active oxidant is likely a high-spin S = 2 iron(IV)-oxo species.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0008688

OSTI ID:: 1458980

Alternate ID(s):: OSTI ID: 1140209

Journal Information:: Nature Chemistry, Journal Name: Nature Chemistry Journal Issue: 7 Vol. 6; ISSN 1755-4330

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Tailoring Coordination Polymers by Substituent Effect: A Bifunctional Co ^II ‐Doped 1D‐Coordination Network with Electrochemical Water Oxidation and Nitroaromatics Sensing Moi, Rajib; Nath, Karabi; Biradha, Kumar Chemistry – An Asian Journal, Vol. 14, Issue 20 https://doi.org/10.1002/asia.201901123	journal	July 2019
Low‐Dimensional Metal‐Organic Frameworks and their Diverse Functional Roles in Catalysis Tan, Ying Chuan; Zeng, Hua Chun ChemCatChem, Vol. 11, Issue 14 https://doi.org/10.1002/cctc.201900191	journal	May 2019
On the Accuracy of Density Functional Theory in Zeolite Catalysis Goncalves, Tiago J.; Plessow, Philipp N.; Studt, Felix ChemCatChem, Vol. 11, Issue 17 https://doi.org/10.1002/cctc.201900791	journal	July 2019
Metal-Organic Frameworks as Catalysts for Oxidation Reactions Dhakshinamoorthy, Amarajothi; Asiri, Abdullah M.; Garcia, Hermenegildo Chemistry - A European Journal, Vol. 22, Issue 24 https://doi.org/10.1002/chem.201505141	journal	April 2016
Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M ₂ (dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy Yoo, Ga Young; Lee, Woo Ram; Jo, Hyuna Chemistry - A European Journal, Vol. 22, Issue 22 https://doi.org/10.1002/chem.201600189	journal	April 2016
Synthetic Strategies and Structural Arrangements of Isoreticular Mixed‐Component Metal–Organic Frameworks Bitzer, Johannes; Kleist, Wolfgang Chemistry – A European Journal, Vol. 25, Issue 8 https://doi.org/10.1002/chem.201803887	journal	January 2019
Metal–Organic Framework (MOF)‐Based Materials as Heterogeneous Catalysts for C−H Bond Activation Liu, Mengjia; Wu, Jie; Hou, Hongwei Chemistry – A European Journal https://doi.org/10.1002/chem.201804149	journal	December 2018
In Operando Analysis of Diffusion in Porous Metal‐Organic Framework Catalysts Gao, Wen‐Yang; Cardenal, Ashley D.; Wang, Chen‐Hao Chemistry – A European Journal, Vol. 25, Issue 14 https://doi.org/10.1002/chem.201804490	journal	December 2018
Lewis Acid‐Mediated One‐Electron Reduction of Nitrous Oxide Liu, Yizhu; Solari, Euro; Scopelliti, Rosario Chemistry – A European Journal, Vol. 24, Issue 70 https://doi.org/10.1002/chem.201804709	journal	November 2018
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Synthesis, Characterization, and Heterogeneous Catalytic Activity of Sulfamic Acid Functionalized Magnetic IRMOF-3: Synthesis, Characterization, and Heterogeneous Catalytic Activity of Sulfamic Acid Functionalized Magnetic IRMOF-3 Mostafavi, Mohammad Mahdi; Movahedi, Farnaz European Journal of Inorganic Chemistry, Vol. 2019, Issue 6 https://doi.org/10.1002/ejic.201801054	journal	January 2019
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory Rosen, Andrew S.; Notestein, Justin M.; Snurr, Randall Q. Journal of Computational Chemistry, Vol. 40, Issue 12 https://doi.org/10.1002/jcc.25787	journal	February 2019
Metal–organic frameworks as selectivity regulators for hydrogenation reactions Zhao, Meiting; Yuan, Kuo; Wang, Yun Nature, Vol. 539, Issue 7627 https://doi.org/10.1038/nature19763	journal	October 2016
Ultrathin metal–organic framework nanosheets for electrocatalytic oxygen evolution Zhao, Shenlong; Wang, Yun; Dong, Juncai Nature Energy, Vol. 1, Issue 12 https://doi.org/10.1038/nenergy.2016.184	journal	November 2016
Understanding trends in C–H bond activation in heterogeneous catalysis Latimer, Allegra A.; Kulkarni, Ambarish R.; Aljama, Hassan Nature Materials, Vol. 16, Issue 2 https://doi.org/10.1038/nmat4760	journal	October 2016
The role of reticular chemistry in the design of CO2 reduction catalysts Diercks, Christian S.; Liu, Yuzhong; Cordova, Kyle E. Nature Materials, Vol. 17, Issue 4 https://doi.org/10.1038/s41563-018-0033-5	journal	February 2018
A rare (3,4,5)-connected metal–organic framework featuring an unprecedented 1D + 2D → 3D self-interpenetrated array and an O-atom lined pore surface: structure and controlled drug release Zhong, Di-Chang; Liao, Lie-Qiang; Deng, Ji-Hua Chem. Commun., Vol. 50, Issue 99 https://doi.org/10.1039/c4cc08214a	journal	January 2014
Monodentate hydroxide as a super strong yet reversible active site for CO ₂ capture from high-humidity flue gas Liao, Pei-Qin; Chen, Huayao; Zhou, Dong-Dong Energy & Environmental Science, Vol. 8, Issue 3 https://doi.org/10.1039/c4ee02717e	journal	January 2015
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

CCDC 977092: Experimental Crystal Structure Determination: WOPSAX : catena-((μ8-2,5-Dioxyterephthalato)-di-iron nitrous oxide) Space Group: R 3 (148), Cell: a 26.1660(4)Å b 26.166Å c 6.85952(17)Å, α 90.0° β 90.0° γ 120.0° Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A. https://doi.org/10.5517/cc11sr3p The current record is supplemented by this dataset	dataset	April 2014
CCDC 977093: Experimental Crystal Structure Determination: WOPSAX02 : catena-((μ8-2,5-Dioxyterephthalato)-di-iron nitrous oxide) Xiao, Dianne; Bloch, Eric; Mason, Jarad https://doi.org/10.5517/cc11sr4q The current record is supplemented by this dataset	dataset	April 2014
CCDC 977094: Experimental Crystal Structure Determination: WOPSAX01 : catena-((μ8-2,5-Dioxyterephthalato)-di-iron nitrous oxide) Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A. https://doi.org/10.5517/cc11sr5r The current record is supplemented by this dataset	dataset	April 2014
CCDC 977095: Experimental Crystal Structure Determination: WOPSOL : catena-((μ8-2,5-Dioxyterephthalato)-dihydroxy-di-iron) Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A. https://doi.org/10.5517/cc11sr6s The current record is supplemented by this dataset	dataset	April 2014
CCDC 977096: Experimental Crystal Structure Determination: WOPSOL01 : catena-((μ8-2,5-Dioxyterephthalato)-dihydroxy-di-iron) Xiao, Dianne; Bloch, Eric; Mason, Jarad https://doi.org/10.5517/cc11sr7t The current record is supplemented by this dataset	dataset	April 2014