Dynamic DMF binding in MOF-5 enables the formation of metastable cobalt-substituted MOF-5 analogues

ACS Central Science

Volumn 1, Issue 5, 2015, Pages 252-260

  Brozek, Carl K ^a   Michaelis, Vladimir K ^a,b   Ong, Ta Chung ^a,b   Bellarosa, Luca ^c   López, Núria ^c   Griffin, Robert G ^a,b   Dincǎ, Mircea ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COBALT; COBALT COMPOUNDS; CRYSTALLINE MATERIALS; DIMETHYLFORMAMIDE; IONS; MASS SPECTROMETRY; MOLECULAR DYNAMICS; MOLECULES; ORGANIC POLYMERS; ORGANOMETALLICS; SYNTHESIS (CHEMICAL); TEMPERATURE;

COORDINATION ENVIRONMENT; COORDINATION NUMBER; FIRST PRINCIPLES MOLECULAR DYNAMICS; METALORGANIC FRAMEWORKS (MOFS); MULTINUCLEAR SOLID STATE; N ,N-DIMETHYLFORMAMIDE; SOLVENT MOLECULES; SOLVOTHERMAL ROUTE;

ORGANIC SOLVENTS;

EID: 84944348801     PISSN: 23747943     EISSN: 23747951     Source Type: Journal    
DOI: 10.1021/acscentsci.5b00247     Document Type: Article

References (70)

1. Lee, S. J.; McCormick, M. S.; Lippard, S. J.; Cho, U.-S. Control of Substrate Access to the Active Site in Methane Monooxygenase. Nature 2013, 494, 380.
2. Sachs, C.; Hildebrand, M.; Volkening, S.; Wintterlin, J.; Ertl, G. Spatiotemporal Self-Organization in a Surface Reaction: From the Atomic to the Mesoscopic Scale. Science 2001, 293, 1635.
3. Lin, M.-C.; Gong, M.; Lu, B.; Wu, Y.; Wang, D.-Y.; Guan, M.; Angell, M.; Chen, C.; Yang, J.; Hwang, B.-J.; et al. An Ultrafast Rechargeable Aluminium-Ion Battery. Nature 2015, 520, 324.
4. Lewandowski, J. R.; Halse, M. E.; Blackledge, M.; Emsley, L. Direct Observation of Hierarchical Protein Dynamics. Science 2015, 348, 578.
5. n (pzdc= Pyrazine-2,3-Dicarboxylate; Dpyg = 1,2-Di(4-Pyridyl)glycol. Angew. Chem., Int. Ed. 2002, 41, 133.
6. Bourrelly, S.; Llewellyn, P. L.; Serre, C.; Millange, F.; Loiseau, T.; Férey, G. Different Adsorption Behaviors of Methane and Carbon Dioxide in the Isotypic Nanoporous Metal Terephthalates MIL-53 and MIL-47. J. Am. Chem. Soc. 2005, 127, 13519.
7. 2(DEBDC) (E = S, O). J. Am. Chem. Soc. 2015, 137, 6164.
8. Feng, D.; Liu, T.-F.; Su, J.; Bosch, M.; Wei, Z.; Wan, W.; Yuan, D.; Chen, Y.-P.; Wang, X.; Wang, K.; et al. Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme Encapsulation. Nat. Commun. 2015, 6, 5979.
9. Chen, Y.; Lykourinou, V.; Vetromile, C.; Hoang, T.; Ming, L. J.; Larsen, R. W.; Ma, S. How Can Proteins Enter the Interior of a MOF: Investigation of Cytochrome c Translocation into a MOF Consisting of Mesoporous Cages with Microporous Windows. J. Am. Chem. Soc. 2012, 134, 13188.
10. Brozek, C. K.; Dincǎ, M. Cation Exchange at the Secondary Building Units of Metal-Organic Frameworks. Chem. Soc. Rev. 2014, 43, 5456.
11. Deria, P.; Mondloch, J. E.; Karagiaridi, O.; Bury, W.; Hupp, J. T.; Farha, O. K. Beyond Post-Synthesis Modification: Evolution of Metal-Organic Frameworks via Building Block Replacement. Chem. Soc. Rev. 2014, 43, 5896.
12. Beier, M. J.; Kleist, W.; Wharmby, M. T.; Kissner, R.; Kimmerle, B.; Wright, P. A.; Grunwaldt, J. D.; Baiker, A. Aerobic Epoxidation of Olefins Catalyzed by the Cobalt-Based Metal-Organic Framework STA-12(Co). Chem. - Eur. J. 2012, 18, 887.
13. Leus, K.; Muylaert, I.; Vandichel, M.; Marin, G. B.; Waroquier, M.; Van Speybroeck, V.; Van der Voort, P. The Remarkable Catalytic Activity of the Saturated Metal Organic Framework V-MIL-47 in the Cyclohexene Oxidation. Chem. Commun. 2010, 46, 5085.
14. Liu, Y.-Y.; Leus, K.; Grzywa, M.; Weinberger, D.; Strubbe, K.; Vrielinck, H.; Van Deun, R.; Volkmer, D.; Van Speybroeck, V.; Van Der Voort, P. Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3). Eur. J. Inorg. Chem. 2012, 2012, 2819.
15. Ravon, U.; Domine, M. E.; Gaudillère, C.; Desmartin-Chomel, A.; Farrusseng, D. MOFs as Acid Catalysts with Shape Selectivity Properties. New J. Chem. 2008, 32, 937.
16. 2. Eur. J. Inorg. Chem. 2013, 2013, 5103.
17. Fang, Z.; Bueken, B.; De Vos, D. E.; Fischer, R. A. Defect-Engineered Metal-Organic Frameworks. Angew. Chem., Int. Ed. 2015, 54, 7234.
18. 3 (MOF-5). J. Am. Chem. Soc. 2007, 129, 14176.
19. Hafizovic, J.; Bjørgen, M.; Olsbye, U.; Dietzel, P. D. C.; Bordiga, S.; Prestipino, C.; Lamberti, C.; Lillerud, K. P. The Inconsistency in Adsorption Properties and Powder XRD Data of MOF-5 Is Rationalized by Framework Interpenetration and the Presence of Organic and Inorganic Species in the Nanocavities. J. Am. Chem. Soc. 2007, 129, 3612.
20. Liu, Y.; Ng, Z.; Khan, E. A.; Jeong, H.-K.; Ching, C.-B.; Lai, Z. Synthesis of Continuous MOF-5 Membranes on Porous alpha-Alumina Substrates. Microporous Mesoporous Mater. 2009, 118, 296-301.
21. Larsen, F. H.; Jakobsen, H. J.; Ellis, P. D.; Nielsen, N. C. Sensitivity-Enhanced Quadrupolar-Echo NMR of Half-Integer Quadrupolar Nuclei. Magnitudes and Relative Orientation of Chemical Shielding and Quadrupolar Coupling Tensors. J. Phys. Chem. A 1997, 101, 8597.
22. Lipton, A. S.; Heck, R. W.; Ellis, P. D. Zinc Solid-State NMR Spectroscopy of Human Carbonic Anhydrase: Implications for the Enzymatic Mechanism. J. Am. Chem. Soc. 2004, 126, 4735.
23. Hibble, S. J.; Chippindale, A. M.; Marelli, E.; Kroeker, S.; Michaelis, V. K.; Greer, B. J.; Aguiar, P. M.; Bilbé, E. J.; Barney, E. R.; Hannon, A. C. Local and Average Structure in Zinc Cyanide: Toward an Understanding of the Atomistic Origin of Negative Thermal Expansion. J. Am. Chem. Soc. 2013, 135, 16478.
24. Sutrisno, A.; Terskikh, V. V.; Shi, Q.; Song, Z.; Dong, J.; Ding, S. Y.; Wang, W.; Provost, B. R.; Daff, T. D.; Woo, T. K.; et al. Characterization of Zn-Containing Metal-Organic Frameworks by Solid-State 67Zn NMR Spectroscopy and Computational Modeling. Chem. - Eur. J. 2012, 18, 12251.
25. Bellarosa, L.; Castillo, J. M.; Vlugt, T.; Calero, S.; López, N. On the Mechanism behind the Instability of Isoreticular Metal-Organic Frameworks (IRMOFs) in Humid Environments. Chem. - Eur. J. 2012, 18, 12260.
26. 2O Using the ReaxFF Reactive Force Field. Chem. Commun. 2010, 46, 5713.
27. Greathouse, J. A.; Allendorf, M. D. The Interaction of Water with MOF-5 Simulated by Molecular Dynamics. J. Am. Chem. Soc. 2006, 128, 10678.
28. 2+-Substituted MOF-5 and Redox Reactivity in Cr- and Fe-MOF-5. J. Am. Chem. Soc. 2013, 135, 12886.
29. 2+. Chem. Sci. 2012, 3, 2110.
30. Bellarosa, L.; Brozek, C. K.; Garciá-Melchor, M.; Dincǎ M.; López, N. When the Solvent Locks the Cage: Theoretical Insight into the Transmetalation of MOF-5 Lattices and Its Kinetic Limitations. Chem. Mater. 2015, 27, 3422.
31. Hausdorf, S.; Baitalow, F.; Böhle, T.; Rafaja, D.; Mertens, F. O. R. L. Main-Group and Transition-Element IRMOF Homologues. J. Am. Chem. Soc. 2010, 132, 10978.
32. Botas, J. A.; Calleja, G.; Sánchez-Sánchez, M.; Orcajo, M. G. Cobalt Doping of the MOF-5 Framework and Its Effect on Gas-Adsorption Properties. Langmuir 2010, 26, 5300.
33. Bury, W.; Justyniak, I.; Prochowicz, D.; Wróbel, Z.; Lewiński, J. Oxozinc Carboxylates: A Predesigned Platform for Modelling Prototypical Zn-MOFs' Reactivity toward Water and Donor Solvents. Chem. Commun. 2012, 48, 7362.
34. 2 at Relatively Low Pressures. J. Mater. Chem. 2012, 22, 10345.
35. Perry, J. J., IV; Feng, P. L.; Meek, S. T.; Leong, K.; Doty, F. P.; Allendorf, M. D. Connecting Structure with Function in Metal-Organic Frameworks to Design Novel Photo- and Radioluminescent Materials. J. Mater. Chem. 2012, 22, 10235.
36. Zhou, X. P.; Xu, Z.; Zeller, M.; Hunter, A. D.; Chui, S. S. Y.; Che, C. M. Coordination Networks from a Bifunctional Molecule Containing Carboxyl and Thioether Groups. Inorg. Chem. 2008, 47, 7459.
37. 4O-Nodes. Inorg. Chem. 2010, 49, 4440.
38. Zhu, C.; Xuan, W.; Cui, Y. Luminescent Microporous Metal-Metallosalen Frameworks with the Primitive Cubic Net. Dalton Trans. 2012, 41, 3928.
39. Han, S.; Ma, Z.; Wei, Y.; Kravtsov, V. C.; Luisi, B. S.; Kulaots, I.; Moulton, B. A Single-Crystalline Microporous Coordination Polymer with Mixed Parallel and Diagonal Interpenetrating α-Po Networks. Cryst Eng Comm 2011, 13, 4838.
40. Burrows, A. D.; Fisher, L. C.; Hodgson, D.; Mahon, M. F.; Cessford, N. F.; Duren, T.; Richardson, C.; Rigby, S. P. The Synthesis, Structures and Reactions of Zinc and Cobalt Metal-Organic Frameworks Incorporating an Alkyne-Based Dicarboxylate Linker. Cryst Eng Comm 2012, 14, 188.
41. Gole, B.; Bar, A. K.; Mukherjee, P. S. Fluorescent Metal-organic Framework for Selective Sensing of Nitroaromatic Explosives. Chem. Commun. 2011, 47, 12137.
42. Yang, G.-S.; Lang, Z.-L.; Zang, H.-Y.; Lan, Y.-Q.; He, W.-W.; Zhao, X.-L.; Yan, L.-K.; Wang, X.-L.; Su, Z.-M. Control of Interpenetration in S-Containing Metal-Organic Frameworks for Selective Separation of Transition Metal Ions. Chem. Commun. 2013, 49, 1088.
43. Burrows, A. D.; Hunter, S. O.; Mahon, M. F.; Richardson, C. A Reagentless Thermal Post-Synthetic Rearrangement of an Allyloxy-Tagged Metal-Organic Framework. Chem. Commun. 2013, 49, 990.
44. 2. Chem. Commun. 2010, 46, 7981.
45. Burrows, A. D.; Frost, C. G.; Mahon, M. F.; Richardson, C. Sulfur-Tagged Metal-Organic Frameworks and Their Post-Synthetic Oxidation. Chem. Commun. 2009, 4218.
46. Burrows, A. D.; Frost, C. G.; Mahon, M. F.; Richardson, C. Post-Synthetic Modification of Tagged Metal-Organic Frameworks. Angew. Chem., Int. Ed. 2008, 47, 8482.
47. Kesanli, B.; Cui, Y.; Smith, M. R.; Bittner, E. W.; Bockrath, B. C.; Lin, W. Highly Interpenetrated Metal-Organic Frameworks for Hydrogen Storage. Angew. Chem., Int. Ed. 2004, 44, 72.
48. Li, H.; Eddaoudi, M.; O'Keeffe, M.; Yaghi, O. M. Design and Synthesis of an Exceptionally Stable and Highly Porous Metal-Organic Framework. Nature 1999, 402, 276.
49. Rosi, N. L.; Eckert, J.; Eddaoudi, M.; Vodak, D. T.; Kim, J.; O'Keeffe, M.; Yaghi, O. M. Hydrogen Storage in Microporous Metal-Organic Frameworks. Science 2003, 300, 1127.
50. Eddaoudi, M.; Kim, J.; Rosi, N.; Vodak, D.; Wachter, J.; O'Keeffe, M.; Yaghi, O. M. Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage. Science 2002, 295, 469.
51. Rowsell, J. L. C.; Spencer, E. C.; Eckert, J.; Howard, J. A. K.; Yaghi, O. M. Gas Adsorption Sites in a Large-Pore Metal-Organic Framework. Science 2005, 309, 1350.
52. Walton, K. S.; Snurr, R. Q. Applicability of the BET Method for Determining Surface Areas of Microporous Metal-Organic Frameworks. J. Am. Chem. Soc. 2007, 129, 8552.
53. Davis, J.; Jeffrey, K.; Bloom, M.; Valic, M. I.; Higgs, T. P. Quadrupolar Echo Deuteron Magnetic Resonance Spectroscopy in Ordered Hydrocarbon Chains. Chem. Phys. Lett. 1976, 42, 390.
54. Harris, R. K.; Becker, E. D. NMR Nomenclature: Nuclear Spin Properties and Conventions for Chemical Shifts-IUPAC Recommendations. J. Magn. Reson. 2002, 156, 323.
55. Bloch, F.; Hansen, W. W.; Packard, M. The Nuclear Induction Experiment. Phys. Rev. 1946, 70, 474.
56. Eichele, K. WSOLIDS NMR Simulation Package; 2013.
57. Pines, A.; Gibby, M. G.; Waugh, J. S. Proton-Enhanced Nuclear Induction Spectroscopy. A Method for High Resolution NMR of Dilute Spins in Solids. J. Chem. Phys. 1972, 56, 1776.
58. Burum, D.; Ernst, R. Net Polarization Transfer via a J-Ordered State for Signal Enhancement of Low-Sensitivity Nuclei. J. Magn. Reson. 1980, 39, 163.
59. Bennett, A. E.; Rienstra, C. M.; Auger, M.; Lakshmi, K. V.; Griffin, R. G. Heteronuclear Decoupling in Rotating Solids. J. Chem. Phys. 1995, 103, 6951.
60. Solomon, I. Multiple Echoes in Solids. Phys. Rev. 1958, 110, 61.
61. Mananga, E. S.; Rumala, Y. S.; Boutis, G. S. Finite Pulse Width Artifact Suppression in Spin-1 Quadrupolar Echo Spectra by Phase Cycling. J. Magn. Reson. 2006, 181, 296.
62. Mulder, F. M.; Dingemans, T. J.; Wagemaker, M.; Kearley, G. J. Modelling of Hydrogen Adsorption in the Metal Organic Framework MOF-5. Chem. Phys. 2005, 317, 113.
63. Kresse, G. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169.
64. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558.
65. Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865.
66. Zhang, Y.; Pan, W.; Yang, W. Describing van Der Waals Interaction in Diatomic Molecules with Generalized Gradient Approximations: The Role of the Exchange Functional. J. Chem. Phys. 1997, 107, 7921.
67. Patton, D.; Pederson, M. Application of the Generalized-Gradient Approximation to Rare-Gas Dimers. Phys. Rev. A: At., Mol., Opt. Phys. 1997, 56, R2495.
68. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction. J. Comput. Chem. 2006, 27, 1787.
69. Kresse, G. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758.
70. Blöchl, P. E. Projector Augmented-Wave Method. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953.