Solid State 17 O NMR -An Introduction to the Background Principles and Applications to Inorganic Materials, Chem. Soc. Rev, vol.35, issue.8, pp.718-735, 2006. ,
Oxygen-17 Dynamic Nuclear Polarisation Enhanced Solid-State NMR Spectroscopy at 18.8 T, Chem. Commun, vol.53, pp.2563-2566, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-01546471
Solid-State 17 O NMR Studies of Organic and Biological Molecules, Prog. Nucl. Magn. Reson. Spectrosc, vol.52, issue.2-3, pp.118-169, 2008. ,
Chapter 3 -Recent Applications of Solid-State 17 O NMR, Annu. Rep. NMR Spectrosc, vol.70, pp.115-158, 2010. ,
Oxygen-17 NMR Spectroscopy: Basic Principles and Applications (Part II), Prog. Nucl. Magn. Reson. Spectrosc, vol.57, issue.1, pp.1-110, 2010. ,
Chapter Four -17 O NMR: A "Rare and Sensitive" Probe of Molecular Interactions and Dynamics, Annu. Rep. NMR Spectrosc, vol.85, pp.143-193, 2015. ,
Chapter Five -17 O NMR as a Tool in Discrete Metal Oxide Cluster Chemistry, Annu. Rep. NMR Spectrosc, vol.94, pp.187-248, 2018. ,
17 O NMR Studies of Organic and Biological Molecules in Aqueous Solution and in the Solid State, Prog. Nucl. Magn. Reson. Spectrosc, pp.135-191, 2019. ,
Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO 3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility, J. Am. Chem. Soc, vol.2012, issue.35, pp.14483-14498 ,
Wobbling and Hopping: Studying Dynamics of CO 2 Adsorbed in Metal-Organic Frameworks via 17 O Solid-State NMR, J. Phys. Chem. Lett, vol.5, issue.19, pp.3360-3365, 2014. ,
Refining Crystal Structures with Quadrupolar NMR and Dispersion-Corrected Density Functional Theory, J. Phys. Chem. C, vol.2017, issue.3, pp.1809-1820 ,
Multinuclear NMR Investigations of the Oxygen, Water, and Hydroxyl Environments in Sodium Hexaniobate, J. Am. Chem. Soc, vol.126, issue.17, pp.5610-5620, 2004. ,
Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17 O Solid State NMR Computational Spectroscopy, J. Phys. Chem. C, vol.2012, issue.27, pp.14599-14609 ,
Zero Thermal Expansion in ZrMgMo 3 O 12 : NMR Crystallography Reveals Origins of Thermoelastic Properties, Chem. Mater, vol.27, issue.7, pp.2633-2646, 2015. ,
Solid-State 17 O NMR Spectroscopy of Paramagnetic Coordination Compounds, Angew. Chem. Int. Ed, vol.54, issue.16, pp.4753-4757, 2015. ,
Identification of Nonequivalent Framework Oxygen Species in Metal-Organic Frameworks by 17 O Solid-State NMR, J. Phys. Chem. C, vol.2013, issue.33, pp.16953-16960 ,
Cost-Effective 17 O Enrichment and NMR Spectroscopy of Mixed-Metal Terephthalate Metal-Organic Frameworks, Chem. Sci, vol.9, pp.850-859, 2018. ,
Direct 17 O Isotopic Labeling of Oxides Using Mechanochemistry, Inorg. Chem, vol.2020 ,
URL : https://hal.archives-ouvertes.fr/hal-02504692
Evidence for Core Oxygen Dynamics and Exchange in Metal Oxide Nanocrystals from In Situ 17 O MAS NMR, J. Am. Chem. Soc, vol.138, issue.50, pp.16322-16328, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01936040
Identification of Different Oxygen Species in Oxide Nanostructures with 17 O Solid-State NMR, Spectroscopy. Sci. Adv, vol.2015, issue.1, p.1400133 ,
Unleashing the Potential of 17 O NMR Spectroscopy Using Mechanochemistry, Angew. Chem. Int. Ed, vol.56, issue.24, pp.6803-6807, 2017. ,
Ionothermal 17 O Enrichment of Oxides Using Microlitre Quantities of Labelled Water, Chem. Sci, vol.2012, issue.7, pp.2293-2300 ,
Bond Length-Bond Angle Correlation in Densified Silica-Results from 17 O NMR Spectroscopy, J. Chem. Phys, vol.2017, issue.18, p.184505 ,
Natural Abundance 17 O MAS NMR and DFT Simulations: New Insights into the Atomic Structure of Designed Micas, Solid State Nucl. Magn. Reson, vol.100, pp.45-51, 2019. ,
Constraints on the Superconducting Order Parameter in Sr 2 RuO 4 from Oxygen-17 Nuclear Magnetic Resonance, Nature, vol.2019, issue.7776, pp.72-75 ,
Detection of Bronsted Acid Sites in Zeolite HY with High-Field 17 O-MAS-NMR Techniques, Nat. Mater, vol.4, issue.3, pp.216-219, 2005. ,
Probing Heteronuclear 15 N? 17 O and 13 C? 17 O Connectivities and Proximities by Solid-State NMR Spectroscopy, J. Am. Chem. Soc, vol.131, issue.5, pp.1820-1834, 2009. ,
Distance Measurement between A Spin-1/2 and A Half-Integer Quadrupolar Nuclei by Solid-State NMR Using Exact Analytical Expressions, J. Magn. Reson, issue.2, pp.269-273, 2010. ,
Probing O-H Bonding through Proton Detected 1 H-17 O Double Resonance Solid-State NMR Spectroscopy, J. Am. Chem. Soc, vol.141, issue.1, pp.441-450, 2019. ,
High-Field 17 O MAS NMR Reveals 1 J( 17 O-127 I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO 4 and KIO 4, J. Phys. Chem. C, issue.25, pp.14434-14442, 2015. ,
Natural Abundance 17 O DNP Two-Dimensional and Surface-Enhanced NMR Spectroscopy, J. Am. Chem. Soc, vol.137, issue.26, pp.8336-8339, 2015. ,
Nuclear Spin Properties and Conventions for Chemical Shifts (IUPAC Recommendations, Pure Appl. Chem, issue.11, pp.1795-1818, 2001. ,
NMR Spectroscopy up to 35.2 T Using A Series-Connected Hybrid Magnet, J. Magn. Reson, vol.284, pp.125-136, 2017. ,
17 O MAS NMR Correlation Spectroscopy at High Magnetic Fields, J. Am. Chem. Soc, vol.2017, issue.49, pp.17953-17963 ,
High-Resolution 17 O NMR Spectroscopy of Structural Water, J. Phys. Chem. B, vol.2019, issue.14, pp.3061-3067 ,
Introduction to Metal-Organic Frameworks, Chem. Rev, vol.2012, issue.2, pp.673-674 ,
The Chemistry and Applications of Metal-Organic Frameworks, Science, vol.341, issue.6149, p.1230444, 2013. ,
Solid-State NMR Spectroscopy of Metal-Organic Framework Compounds (MOFs), Materials, vol.5, pp.2537-2572, 2012. ,
Solid-State NMR: A Powerful Tool for Characterization of Metal-Organic Frameworks, Solid State Nucl. Magn. Reson, pp.1-11, 2013. ,
Characterization of Metal-Organic Frameworks: Unlocking the Potential of Solid-State NMR, Acc. Chem. Res, vol.51, issue.2, pp.319-330, 2018. ,
Solid-State NMR Investigations of Carbon Dioxide Gas in Metal-Organic Frameworks: Insights into Molecular Motion and Adsorptive Behavior, Chem. Rev, vol.118, issue.20, pp.10033-10048, 2018. ,
Solid-State NMR Spectroscopy: A Powerful Technique to Directly Study Small Gas Molecules Adsorbed in Metal-Organic Frameworks, Chem. -Eur. J, vol.25, issue.8, pp.1848-1853, 2019. ,
Complete Multinuclear Solid-State NMR of Metal-Organic Frameworks: The Case of ?-Mg-formate, Concept. Magnetic Res. A, vol.2016, issue.6, p.21410 ,
Grasping Hydrogen Adsorption and Dynamics in Metal-Organic Frameworks Using 2 H Solid-State NMR, Chem. Commun, vol.52, issue.48, pp.7541-7544, 2016. ,
Sizable Dynamics in Small Pores: CO 2 Location and Motion in the ?-Mg Formate Metal-Organic Framework, Phys. Chem. Chem. Phys, vol.19, pp.6130-6141, 2017. ,
A Multifaceted Study of Methane Adsorption in Metal-Organic Frameworks by Using Three Complementary Techniques, Chem. -Eur. J, vol.24, issue.31, pp.7866-7881, 2018. ,
A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL-53) upon Hydration, Chem. -Eur. J, vol.10, issue.6, pp.1373-1382, 2004. ,
Dynamic Porous Properties of Coordination Polymers Inspired by Hydrogen Bonds, Chem. Soc. Rev, vol.34, issue.2, pp.109-119, 2005. ,
BioMOFs: Metal-Organic Frameworks for Biological and Medical Applications, Angew. Chem. Int. Ed, issue.36, pp.6260-6266, 2010. ,
Biological Metal-Organic Frameworks: Structures, Host-Guest Chemistry and Bio-Applications, Coord. Chem. Rev, vol.378, pp.207-221, 2019. ,
Metal-Organic Framework (MOF)-Based Drug/Cargo Delivery and Cancer Therapy, Adv. Mater, vol.29, issue.23, p.1606134, 2017. ,
Design and Synthesis of an Exceptionally Stable and Highly Porous Metal-Organic Framework, Nature, vol.402, issue.6759, pp.276-279, 1999. ,
Synthesis, Structure Determination and Properties of MIL-53as and MIL-53ht: The First Cr III Hybrid Inorganic-Organic Microporous Solids, Chem. Commun, issue.8, pp.822-823, 2002. ,
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability, J. Am. Chem. Soc, vol.130, issue.42, pp.13850-13851, 2008. ,
Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped Secondary Building Units, J. Am. Chem. Soc, vol.127, issue.5, pp.1504-1518, 2005. ,
A Chemically Functionalizable Nanoporous Material, vol.283, pp.1148-1150, 1999. ,
Applications of Metal-Organic Frameworks in ,
, Adsorption/Separation Processes via Hydrogen Bonding Interactions, Chem. Eng. J, vol.310, pp.197-215, 2017.
Urea Metal-Organic Frameworks as Effective and Size-Selective Hydrogen-Bond Catalysts, J. Am. Chem. Soc, vol.2012, issue.7, pp.3334-3337 ,
Proton-Conducting Crystalline Porous Materials, Chem. Soc. Rev, vol.46, issue.2, pp.464-480, 2017. ,
Synthesis, Structural Characterization, Gas Sorption and Guest-Exchange Studies of the Lightweight, Porous Metal-Organic Framework ? ,
, Inorg. Chem, issue.14, pp.5521-5528, 2006.
New Microporous Materials for Acetylene Storage and C 2 H 2 /CO 2 Separation: Insights from Molecular Simulations, ChemPhysChem, vol.2010, issue.10, pp.2220-2229 ,
Enzyme-MOF (Metal-Organic Framework) Composites, Chem. Soc. Rev, vol.2017, issue.11, pp.3386-3401 ,
Coordination Polymer Nanoparticles in Medicine, Coord. Chem. Rev, vol.257, issue.19, pp.2839-2847, 2013. ,
Mapping Out Chemically Similar, Crystallographically Nonequivalent Hydrogen Sites in Metal-Organic Frameworks by 1 H Solid-State NMR Spectroscopy, Chem. Mater, vol.27, issue.9, pp.3306-3316, 2015. ,
HF-Assisted Synthesis of Ultra-Microporous [Mg 3 (OOCH) 6 ] Frameworks for Selective Adsorption of CH 4 over N 2, Microporous Mesoporous Mater, vol.204, pp.73-80, 2015. ,
Resolving Multiple Non-equivalent Metal Sites in Magnesium-Containing Metal-Organic Frameworks by Natural Abundance 25 Mg Solid-State NMR Spectroscopy, Chem. -Eur. J, vol.19, issue.14, pp.4432-4436, 2013. ,
The Effect of High External Pressure on Structure and Stability of MOF ?-Mg 3 (HCOO) 6 Probed by in Situ Raman and FT-IR Spectroscopy, J. Mater. Chem. A, vol.3, pp.11976-11984, 2015. ,
13 C Chemical Shift Tensors in MOF ?-Mg 3 (HCOO) 6 : Which Component is More Sensitive to Host-Guest Interaction?, Magn. Reson. Chem, vol.2020 ,
GSAS-II: The Genesis of a Modern Open-Source All Purpose Crystallography Software Package, J. Appl. Crystallogr, vol.46, issue.2, pp.544-549, 2013. ,
Synthesis and Small Molecule Exchange Studies of a Magnesium Bisformate Metal-Organic Framework: An Experiment in Host-Guest Chemistry for the Undergraduate Laboratory, J. Chem. Educ, vol.90, issue.3, pp.379-382, 2013. ,
Two-Dimensional Magic-Angle Spinning Isotropic Reconstruction Sequences for Quadrupolar Nuclei, Solid State Nucl. Magn. Reson, vol.6, issue.1, pp.73-83, 1996. ,
Q-Shear Transformation for MQMAS and STMAS NMR Spectra, J. Magn. Reson, vol.201, issue.1, pp.81-86, 2009. ,
Modeling One-and Two-Dimensional Solid-State NMR Spectra, Magn. Reson. Chem, vol.40, issue.1, pp.70-76, 2002. ,
Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal--Amorphous-Semiconductor Transition in Germanium, Phys. Rev. B, issue.20, pp.14251-14269, 1994. ,
A Modular and Open-Source Software Project for Quantum Simulations of Materials, J. Phys.: Condens. Matter, vol.21, issue.39, p.395502, 2009. ,
URL : https://hal.archives-ouvertes.fr/hal-00717147
Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, issue.18, pp.3865-3868, 1996. ,
Efficient Pseudopotentials for Plane-Wave Calculations, Phys. Rev. B, issue.3, pp.1993-2006, 1991. ,
Efficacious Form for Model Pseudopotentials, Phys. Rev. Lett, vol.1982, issue.20, pp.1425-1428 ,
The PAW/GIPAW Approach for Computing NMR Parameters: A New Dimension Added to NMR Study of Solids, Solid State Nucl. Magn. Reson, vol.40, issue.1, pp.1-20, 2011. ,
First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View, Chem. Rev, vol.2012, issue.11, pp.5733-5779 ,
URL : https://hal.archives-ouvertes.fr/hal-01468419
All-Electron Magnetic Response with Pseudopotentials: NMR Chemical Shifts, Phys. Rev. B, issue.24, p.245101, 2001. ,
Isotropic Spectra of Half-Integer Quadrupolar Spins from Bidimensional Magic-Angle Spinning NMR, J. Am. Chem. Soc, vol.117, issue.19, pp.5367-5368, 1995. ,
Unified Representation of MQMAS and STMAS NMR of Half-Integer Quadrupolar Nuclei, Chem. Phys. Lett, issue.5, pp.497-504, 2002. ,
17 O NMR Chemical Shifts as a Tool to Study Specific Hydration Sites of Amides and Peptides: Correlation with the IR Amide I Stretching Vibration, J. Org. Chem, vol.59, issue.9, pp.2341-2348, 1994. ,
Structural Insights into Bound Water in Crystalline Amino Acids: Experimental and Theoretical 17 O NMR, J. Phys. Chem. B, issue.25, pp.8024-8036, 2015. ,
The Effects of Librations on the 13 C Chemical Shift and 2 H Electric Field Gradient Tensors in ?-Calcium Formate, J. Chem. Phys, vol.113, issue.24, pp.11187-11193, 2000. ,
The Weak Hydrogen Bond in Structural Chemistry and Biology, 1999. ,
van der Waals Volumes and Radii, J. Phys. Chem, vol.68, issue.3, pp.441-451, 1964. ,
Hydrocarbon Adsorption in the Flexible Metal Organic Frameworks MIL-53(Al, Cr), J. Am. Chem. Soc, vol.130, issue.50, pp.16926-16932, 2008. ,
URL : https://hal.archives-ouvertes.fr/hal-00351084
Deducing CO 2 Motion, Adsorption Locations and Binding Strengths in a Flexible Metal-Organic Framework without Open Metal Sites, Phys. Chem. Chem. Phys, vol.2016, issue.12 ,
, Powder X-ray diffraction measurements. Powder XRD (PXRD) patterns of 17
, Reflections were collected at 2q values between 5 and 120° with a step size of 0.02°. To thoroughly characterize the MOF, additional a-Mg 3 (HCOO) 6 samples were prepared under identical synthetic conditions using ordinary water rather than 17 O-enriched H 2 O. The PXRD patterns of these samples, Mg 3 (HCOO) 6 (Figure S1) were acquired using an Inel CPS powder diffractometer operating with Cu Ka radiation (l = 1.5406 Å)
, Unit cell parameters of the as-made and activated samples were refined by the Le Bail method (Figure S2) using the GSAS-II software package. 1 The powder patterns acquired on the Rigaku diffractometer were used for the refinement, as the signal-to-noise ratio (S/N) was significantly better. The unit cell parameters obtained via the Le Bail method are, Samples were scanned at 5° ? 2q ? 50° at a scan rate of 10 °/min with a step size of 0.02°
GSAS-II: The Genesis of a Modern Open-Source All Purpose Crystallography Software Package, J. Appl. Crystallogr, vol.46, issue.2, pp.544-549, 2013. ,
Synthesis, Structural Characterization, Gas Sorption and Guest-Exchange Studies of the Lightweight, Porous Metal-Organic Framework ? ,
, Inorg. Chem, issue.14, pp.5521-5528, 2006.
Chemical Shift Referencing in MAS Solid State NMR, J. Magn. Reson, vol.162, issue.2, pp.479-486, 2003. ,
Identification of Nonequivalent Framework Oxygen Species in Metal-Organic Frameworks by 17 O Solid-State NMR, J. Phys. Chem. C, vol.2013, issue.33, pp.16953-16960 ,
A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL-53) upon Hydration, Chem. -Eur. J, vol.10, issue.6, pp.1373-1382, 2004. ,
Cost-Effective 17 O Enrichment and NMR Spectroscopy of Mixed-Metal Terephthalate Metal-Organic Frameworks, Chem. Sci, vol.9, pp.850-859, 2018. ,