Metal-Organic Frameworks Based on Alkaline Earth Metals - Hydrothermal Synthesis, X-ray Structures, Gas Adsorption, and Heterogeneously Catalyzed Hydrogenation Reactions

2015 ◽  
Vol 2015 (6) ◽  
pp. 1053-1064 ◽  
Author(s):  
Debraj Saha ◽  
Tanmoy Maity ◽  
Subratanath Koner
Keyword(s):  
Hydrothermal Synthesis ◽  
Alkaline Earth ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Alkaline Earth Metals ◽  
X Ray ◽  
Hydrogenation Reactions ◽  
Metal Organic

Alkaline earth metal-based metal–organic framework: hydrothermal synthesis, X-ray structure and heterogeneously catalyzed Claisen–Schmidt reaction

2014 ◽  
Vol 43 (34) ◽  
pp. 13006-13017 ◽  
Author(s):  
Debraj Saha ◽  
Tanmoy Maity ◽  
Subratanath Koner
Keyword(s):  
Hydrothermal Synthesis ◽  
Alkaline Earth ◽  
Metal Organic Framework ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Schmidt Reaction ◽  
X Ray ◽  
Chelidamic Acid ◽  
Metal Organic ◽  
Organic Framework

Two alkaline earth metal based carboxylate framework systems, [Mg(HL)(H2O)2]n (1) and [Ca(H2L)2]n (2) (H3L = chelidamic acid) have been hydrothermally synthesized and characterized. Both compound 1 and its dehydrated species heterogeneously catalyze Claisen–Schmidt reaction.

Hydrothermal Synthesis, Crystal Structures, and Photoluminescent Properties of Metal–Organic Frameworks Derived from 3,5-Bis(benzimidazol-1-yl)pyridine and Dicarboxylic Acids

2014 ◽  
Vol 67 (6) ◽  
pp. 901
Author(s):  
Jiakun Xu ◽  
Xiaochun Sun ◽  
Xingchen Yan ◽  
Dongmei Zhang ◽  
Mi Sun
Keyword(s):  
Hydrothermal Synthesis ◽  
Room Temperature ◽  
Metal Organic Frameworks ◽  
Dicarboxylic Acids ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Benzenedicarboxylic Acid ◽  
Metal Organic ◽  
Groove Structure ◽  
Metal Coordination Polymers

We successfully synthesized two new metal coordination polymers [Cd3(bdc)3(L)3(H2O)3]n (1) and [Co(tda)(L)]n (2) (H2bdc = 1,2-benzenedicarboxylic acid, H2tda = 2,5-thiophendicarboxylic acid, and L = 3,5-bis(benzimidazol-1-yl)pyridine), which were then characterized by IR, and elemental, X-ray powder diffraction, and X-ray single-crystal diffraction analysis. Complex 1 possesses a uninodal three-connected hcb Shubnikov hexagonal plane net with {63} topology. Complex 2 features a three-connected topological net with {82·10} topology (so-called ‘tongue-and-groove’ structure). A typical T-shaped molecular bilayer motif, which has rarely been reported previously, was successfully constructed by strategically selecting H2tda as the second ligand. In addition, the solid-state photoluminescent spectra of 1 and 2 were measured at room temperature.

scholarly journals Crystallographic characterization of the metal–organic framework Fe2(bdp)3 upon reductive cation insertion

2020 ◽  
Vol 11 (34) ◽  
pp. 9173-9180 ◽  
Author(s):  
Naomi Biggins ◽  
Michael E. Ziebel ◽  
Miguel I. Gonzalez ◽  
Jeffrey R. Long
Keyword(s):  
Single Crystal ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Organic ◽  
Organic Framework

Single-crystal X-ray diffraction reveals structural influences on gas adsorption properties in anionic metal–organic frameworks.

scholarly journals A series of four novel alkaline earth metal–organic frameworks constructed of Ca(ii), Sr(ii), Ba(ii) ions and tetrahedral MTB linker: structural diversity, stability study and low/high-pressure gas adsorption properties

RSC Advances ◽  
2020 ◽  
Vol 10 (54) ◽  
pp. 32323-32334 ◽  
Author(s):  
Miroslav Almáši ◽  
Vladimír Zeleňák ◽  
Róbert Gyepes ◽  
Ľuboš Zauška ◽  
Sandrine Bourrelly
Keyword(s):  
Alkaline Earth ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Earth Metal ◽  
Structural Diversity ◽  
Stability Study ◽  
Adsorption Properties ◽  
Alkaline Earth Metal ◽  
Metal Organic ◽  
Different Gases

Four novel microporous alkaline earth metal–organic frameworks (AE-MOFs) containing methanetetrabenzoate linker (MTB): UPJS-6, UPJS-7, UPJS-8 and UPJS-9 have been successfully prepared, characterized and tested as adsorbents for different gases.

scholarly journals Lead Based Metal Organic Frameworks(Pb-MOFs): Anion Influence, Luminescence and Gas Adsorption Study

2019 ◽  
Vol 70 (10) ◽  
pp. 3545-3548
Keyword(s):  
Surface Area ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Lead Nitrate ◽  
Bidentate Ligands ◽  
X Ray Diffraction ◽  
X Ray ◽  
Adsorption Capacities ◽  
Metal Organic ◽  
Organic Linker

Two Lead based organic frameworks (1 & 2) have been synthesized using 4,6-dihydroxy-2-mercaptopyrimidine (H2DMP) as organic linker. Lead nitrate (1) and Lead acetate (2) salts were used to investigate their influence on morphology of resulting MOFs, adsorption capacities and luminescence behaviour. Structure and morphology of these MOFs was established on the basis of UV/Vis, Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), 1H NMR, energy dispersive spectroscopy (EDS), thermogravimetric analysis (TGA) and X-ray diffraction technique. Brunauer-Emmett-Teller (BET) studies revealed better N2 adsorption capacity for 1 (surface area 814 m2/g) when compared with 2 (surface area 196 m2/g). Photoluminescence behaviour of (1 & 2) was investigated in solid state at room temperature and has been attributed to metal-centred s®p transition. Keywords: Bidentate ligands, Lead, Luminescence, Metal organic frameworks

Synthesis and Characterization of Zn-Carboxylate Metal–Organic Frameworks Containing Triazatruxene Ligands

2019 ◽  
Vol 72 (10) ◽  
pp. 786 ◽  
Author(s):  
Adil Alkas ◽  
Shane G. Telfer
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Zinc Nitrate ◽  
X Ray Diffraction ◽  
Cubic Crystal ◽  
X Ray ◽  
Metal Organic ◽  
Zinc Clusters ◽  
Solvothermal Conditions

Reactions between triazatruxene-based tricarboxylate ligands, H3tat-R, and zinc nitrate under solvothermal conditions afforded new metal–organic frameworks (MOFs) with the general formula [Zn3(tat-R)2(H2O)2], MUF-tat-R (R=a hydrocarbon substituent on the triazatruxene nitrogen atoms). Single-crystal X-ray diffraction analysis revealed that these frameworks are 3D networks with a (10,3)-a topology. Linear trinuclear zinc clusters are connected to tat ligands to form chiral channels that accommodate the substituents on the tat ligands. MUF-tat and MUF-tat-benzyl crystallize in a cubic crystal system whereas MUF-tat-butyl and MUF-tat-hexyl are tetragonal. MUF-tat-benzyl retains its porosity on activation, which was confirmed by gas adsorption studies.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Synthesis, crystal structure, luminescence, and photocatalytic properties of a 2D Cu(II) metal-organic frameworks based on 3,5-di(1H-benzimidazol-1-yl)pyridine and 4,4′-oxybis(benzoate) ligands

2020 ◽  
Vol 75 (8) ◽  
pp. 727-732
Author(s):  
Chen Zhang ◽  
Jian-Qing Tao
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Uv Light ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
X Ray Diffraction ◽  
X Ray ◽  
Uv Light Irradiation ◽  
Photocatalytic Activities ◽  
Metal Organic

AbstractA new Cu(II) metal-organic framework, [Cu(L)(OBA)·H2O]n (1) [H2OBA = 4,4′-oxybis(benzoic acid), L = 3,5-di(1H-benzimidazol-1-yl)pyridine] was hydrothermally synthesized and characterized through IR spectroscopy, elemental and thermal analysis and single-crystal X-ray diffraction. Complex 1 is a four-connected uni-nodal 2D net with a (44·62) topology which shows an emission centered at λ ∼393 nm upon excitation at λ = 245 nm. Moreover, complex 1 possesses high photocatalytic activities for the decomposition of Rhodamine B (RhB) under UV light irradiation.

scholarly journals In situ X‐ray Diffraction Investigation of the Crystallisation of Perfluorinated Ce(IV)‐based Metal‐Organic Frameworks with UiO‐66 and MIL‐140 architectures

2021 ◽  
Author(s):  
Stephen J. I. Shearan ◽  
Jannick Jacobsen ◽  
Ferdinando Costantino ◽  
Roberto D’Amato ◽  
Dmitri Novikov ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Organic
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