Structural characterization of framework–gas interactions in the metal–organic framework Co2 (dobdc) by in situ single-crystal X-ray diffraction

Gonzalez, Miguel I.; Mason, Jarad A.; Bloch, Eric D.; Teat, Simon J.; Gagnon, Kevin J.; Morrison, Gregory Y.; Queen, Wendy L.; Long, Jeffrey R.

doi:10.1039/c7sc00449d

Title: Structural characterization of framework–gas interactions in the metal–organic framework Co₂ (dobdc) by in situ single-crystal X-ray diffraction

Journal Article · Wed Apr 19 00:00:00 EDT 2017 · Chemical Science

DOI:https://doi.org/10.1039/c7sc00449d· OSTI ID:1379647

^[1]; Mason, Jarad A. ^[1]; Bloch, Eric D. ^[1]; Teat, Simon J. ^[2]; Gagnon, Kevin J. ^[2]; Morrison, Gregory Y. ^[2];

^[3];

^[4]

Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Ecole Polytechnique Federale de Lausanne (EPFL), Sion (Switzerland)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

The crystallographic characterization of framework–guest interactions in metal–organic frameworks allows the location of guest binding sites and provides meaningful information on the nature of these interactions, enabling the correlation of structure with adsorption behavior. Here, techniques developed for in situ single-crystal X-ray diffraction experiments on porous crystals have enabled the direct observation of CO, CH₄, N₂, O₂, Ar, and P₄ adsorption in Co2(dobdc) (dobdc^4– = 2,5-dioxido-1,4-benzenedicarboxylate), a metal–organic framework bearing coordinatively unsaturated cobalt(II) sites. All these molecules exhibit such weak interactions with the high-spin cobalt(II) sites in the framework that no analogous molecular structures exist, demonstrating the utility of metal–organic frameworks as crystalline matrices for the isolation and structural determination of unstable species. Notably, the Co–CH₄ and Co–Ar interactions observed in Co₂(dobdc) represent, to the best of our knowledge, the first single-crystal structure determination of a metal–CH₄ interaction and the first crystallographically characterized metal–Ar interaction. Analysis of low-pressure gas adsorption isotherms confirms that these gases exhibit mainly physisorptive interactions with the cobalt(II) sites in Co₂(dobdc), with differential enthalpies of adsorption as weak as –17(1) kJ mol^–1 (for Ar). Moreover, the structures of Co₂(dobdc)·3.8N₂, Co₂(dobdc)·5.9O₂, and Co₂(dobdc)·2.0Ar reveal the location of secondary (N₂, O₂, and Ar) and tertiary (O₂) binding sites in Co₂(dobdc), while high-pressure CO₂, CO, CH₄, N₂, and Ar adsorption isotherms show that these binding sites become more relevant at elevated pressures.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1379647

Journal Information:: Chemical Science, Vol. 8, Issue 6; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Adsorption properties and structure of CO2 adsorbed on open coordination sites of metal–organic framework Ni2(dhtp) from gas adsorption, IR spectroscopy and X-ray diffraction Dietzel, Pascal D. C.; Johnsen, Rune E.; Fjellvåg, Helmer Chemical Communications, Issue 41 https://doi.org/10.1039/b810574j	journal	January 2008
Hydrogen storage and carbon dioxide capture in an iron-based sodalite-type metal–organic framework (Fe-BTT) discovered via high-throughput methods Sumida, Kenji; Horike, Satoshi; Kaye, Steven S. Chemical Science, Vol. 1, Issue 2, p. 184-191 https://doi.org/10.1039/c0sc00179a	journal	January 2010
Critical Factors Driving the High Volumetric Uptake of Methane in Cu ₃ (btc) ₂ Hulvey, Zeric; Vlaisavljevich, Bess; Mason, Jarad A. Journal of the American Chemical Society, Vol. 137, Issue 33 https://doi.org/10.1021/jacs.5b06657	journal	August 2015
Resonant photodissociation of CoAr ⁺ and CoKr ⁺ : Analysis of vibrational structure Lessen, Dan; Brucat, P. J. The Journal of Chemical Physics, Vol. 90, Issue 11 https://doi.org/10.1063/1.456346	journal	June 1989
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian Nature, Vol. 519, Issue 7543 https://doi.org/10.1038/nature14327	journal	March 2015
Solid-State Synthesis and Characterization of σ-Alkane Complexes, [Rh(L ₂ )(η ² ,η ² -C ₇ H ₁₂ )][BAr ^F ₄ ] (L ₂ = Bidentate Chelating Phosphine) Pike, Sebastian D.; Chadwick, F. Mark; Rees, Nicholas H. Journal of the American Chemical Society, Vol. 137, Issue 2 https://doi.org/10.1021/ja510437p	journal	January 2015
Exceptional Behavior over the Whole Adsorption−Storage−Delivery Cycle for NO in Porous Metal Organic Frameworks McKinlay, Alistair C.; Xiao, Bo; Wragg, David S. Journal of the American Chemical Society, Vol. 130, Issue 31 https://doi.org/10.1021/ja801997r	journal	August 2008
Single-Crystal to Single-Crystal Mechanical Contraction of Metal–Organic Frameworks through Stereoselective Postsynthetic Bromination Marshall, Ross J.; Griffin, Sarah L.; Wilson, Claire Journal of the American Chemical Society, Vol. 137, Issue 30 https://doi.org/10.1021/jacs.5b05434	journal	July 2015
Reactivity of Dinitrogen Bound to Mid- and Late-Transition-Metal Centers: Dinitrogen Bound to Mid- and Late-Transition Metal Centers Khoenkhoen, Nitesh; de Bruin, Bas; Reek, Joost N. H. European Journal of Inorganic Chemistry, Vol. 2015, Issue 4 https://doi.org/10.1002/ejic.201403041	journal	January 2015
Double Single-Crystal-to-Single-Crystal Transformation and Small-Molecule Activation in Rhodium NHC Complexes Zenkina, Olena V.; Keske, Eric C.; Wang, Ruiyao Angewandte Chemie, Vol. 123, Issue 35 https://doi.org/10.1002/ange.201103316	journal	July 2011
An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains Dietzel, Pascal D. C.; Morita, Yusuke; Blom, Richard Angewandte Chemie, Vol. 117, Issue 39 https://doi.org/10.1002/ange.200501508	journal	October 2005
Gas-Conforming Transformability of an Ionic Single-Crystal Host Consisting of Discrete Charged Components Takamizawa, Satoshi; Akatsuka, Takamasa; Ueda, Takahiro Angewandte Chemie, Vol. 120, Issue 9 https://doi.org/10.1002/ange.200702950	journal	February 2008
Definitive Molecular Level Characterization of Defects in UiO-66 Crystals Trickett, Christopher A.; Gagnon, Kevin J.; Lee, Seungkyu Angewandte Chemie, Vol. 127, Issue 38 https://doi.org/10.1002/ange.201505461	journal	August 2015
Coordination Chemistry and Functionalization of White Phosphorus via Transition Metal Complexes Peruzzini, Maurizio; Gonsalvi, Luca; Romerosa, Antonio ChemInform, Vol. 37, Issue 11 https://doi.org/10.1002/chin.200611247	journal	March 2006
Metal-Organic Frameworks for Oxygen Storage DeCoste, Jared B.; Weston, Mitchell H.; Fuller, Patrick E. Angewandte Chemie, Vol. 126, Issue 51 https://doi.org/10.1002/ange.201408464	journal	October 2014
A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques Chadwick, F. Mark; Rees, Nicholas H.; Weller, Andrew S. Angewandte Chemie, Vol. 128, Issue 11 https://doi.org/10.1002/ange.201511269	journal	February 2016
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Cooperative adsorption of carbon disulfide in diamine-appended metal–organic frameworks McGuirk, C. Michael; Siegelman, Rebecca L.; Drisdell, Walter S. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07458-6	journal	December 2018
Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework Oktawiec, Julia; Jiang, Henry Z. H.; Vitillo, Jenny G. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16897-z	journal	June 2020
Selective nitrogen adsorption via backbonding in a metal–organic framework with exposed vanadium sites Jaramillo, David E.; Reed, Douglas A.; Jiang, Henry Z. H. Nature Materials, Vol. 19, Issue 5 https://doi.org/10.1038/s41563-019-0597-8	journal	February 2020
On the elusive nature of oxygen binding at coordinatively unsaturated 3d transition metal centers in metal–organic frameworks Rosnes, Mali H.; Sheptyakov, Denis; Franz, Alexandra Physical Chemistry Chemical Physics, Vol. 19, Issue 38 https://doi.org/10.1039/c7cp05119k	journal	January 2017
An efficient access to β-ketosulfones via β-sulfonylvinylamines: metal–organic framework catalysis for the direct C–S coupling of sodium sulfinates with oxime acetates To, Tuong A.; Tran, Chau B.; Nguyen, Ngoc T. H. RSC Advances, Vol. 8, Issue 31 https://doi.org/10.1039/c8ra02389a	journal	January 2018
Neutron diffraction structural study of CO ₂ binding in mixed-metal CPM-200 metal–organic frameworks Campanella, Anthony J.; Trump, Benjamin A.; Gosselin, Eric J. Chemical Communications, Vol. 56, Issue 17 https://doi.org/10.1039/c9cc09904b	journal	January 2020
Reversible Encapsulation of Xenon and CH ₂ Cl ₂ in a Solid‐State Molecular Organometallic Framework (Guest@SMOM) Martínez‐Martínez, Antonio J.; Rees, Nicholas H.; Weller, Andrew S. Angewandte Chemie, Vol. 131, Issue 47 https://doi.org/10.1002/ange.201910539	journal	November 2019
A single crystal study of CPO-27 and UTSA-74 for nitric oxide storage and release Henkelis, Susan E.; Vornholt, Simon M.; Cordes, David B. CrystEngComm, Vol. 21, Issue 12 https://doi.org/10.1039/c9ce00098d	journal	January 2019
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Porous organic polymers based on cobalt corroles for carbon monoxide binding Brandès, Stéphane; Quesneau, Valentin; Fonquernie, Osian Dalton Transactions, Vol. 48, Issue 31 https://doi.org/10.1039/c9dt01599j	journal	January 2019
Reversible Encapsulation of Xenon and CH 2 Cl 2 in a Solid-State Molecular Organometallic Framework (Guest@SMOM) Martínez-Martínez, Antonio J.; Rees, Nicholas H.; Weller, Andrew S. Angewandte Chemie International Edition, Vol. 58, Issue 47 https://doi.org/10.1002/anie.201910539	journal	October 2019

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CCDC 1530119: Experimental Crystal Structure Determination: VAMPOR : catena-((μ-2,5-dioxyterephthalato)-di-cobalt(ii)) Gonzalez, Miguel I.; Mason, Jarad A.; Bloch, Eric D. https://doi.org/10.5517/ccdc.csd.cc1nc6px The current record is supplemented by this dataset	dataset	January 2017
CCDC 1530120: Experimental Crystal Structure Determination: VAMPUX : catena-((μ-2,5-dioxyterephthalato)-bis(dioxygen)-di-cobalt(ii) dioxygen) Space Group: R 3 (148), Cell: a 25.7599(9)Å b 25.7599(9)Å c 6.8766(3)Å, α 90° β 90° γ 120° [Supplemental Data] Gonzalez, Miguel I.; Mason, Jarad A.; Bloch, Eric D. https://doi.org/10.5517/ccdc.csd.cc1nc6qy The current record is supplemented by this dataset	dataset	January 2017
CCDC 1530122: Experimental Crystal Structure Determination: VAMQEI : catena-((μ-2,5-dioxyterephthalato)-di-cobalt(ii) carbon monoxide) Gonzalez, Miguel; Mason, Jarad; Bloch, Eric https://doi.org/10.5517/ccdc.csd.cc1nc6s0 The current record is supplemented by this dataset	dataset	January 2017
CCDC 1530124: Experimental Crystal Structure Determination: VAMQOS : catena-((μ-2,5-dioxyterephthalato)-di-cobalt(ii) methane) Gonzalez, Miguel; Mason, Jarad; Bloch, Eric https://doi.org/10.5517/ccdc.csd.cc1nc6v2 The current record is supplemented by this dataset	dataset	January 2017
CCDC 1530125: Experimental Crystal Structure Determination: catena-((μ-2,5-dioxyterephthalato)-di-cobalt(ii) carbon monoxide) Gonzalez, Miguel I.; Mason, Jarad A.; Bloch, Eric D. https://doi.org/10.5517/ccdc.csd.cc1nc6w3 The current record is supplemented by this dataset	dataset	January 2017
CCDC 1530126: Experimental Crystal Structure Determination: VAMRAF : catena-((μ-2,5-dioxyterephthalato)-di-cobalt(ii) tricyclo[1.1.0.02,4]tetraphosphane) Space Group: R 3 (148), Cell: a 25.7348(8)Å b 25.7348(8)Å c 6.8385(2)Å, α 90° β 90° γ 120° Gonzalez, Miguel I.; Mason, Jarad A.; Bloch, Eric D. https://doi.org/10.5517/ccdc.csd.cc1nc6x4 The current record is supplemented by this dataset	dataset	January 2017
CCDC 1530121: Experimental Crystal Structure Determination: VAMQAE : catena-((μ-2,5-dioxyterephthalato)-bis(dinitrogen)-di-cobalt(ii) dinitrogen) Gonzalez, Miguel; Mason, Jarad; Bloch, Eric https://doi.org/10.5517/ccdc.csd.cc1nc6rz The current record is supplemented by this dataset	dataset	January 2017
CCDC 1530123: Experimental Crystal Structure Determination: VAMQIM : catena-((μ-2,5-dioxyterephthalato)-di-cobalt(ii) argon) Gonzalez, Miguel I.; Mason, Jarad A.; Bloch, Eric D. https://doi.org/10.5517/ccdc.csd.cc1nc6t1 The current record is supplemented by this dataset	dataset	January 2017

Title: Structural characterization of framework–gas interactions in the metal–organic framework Co2 (dobdc) by in situ single-crystal X-ray diffraction

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