Two anthracene chromophore based metal–organic frameworks for gas adsorption and promising nitro aromatic sensing

2020 ◽  
Vol 44 (29) ◽  
pp. 12496-12502 ◽  
Author(s):  
Xiao-Li Hu ◽  
Kang Wang ◽  
Xiao Li ◽  
Qing-Qing Pan ◽  
Zhong-Min Su
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Nitroaromatic Explosives ◽  
Metal Organic ◽  
Solvothermal Conditions ◽  
Nitro Aromatic

Two novel metal–organic frameworks (MOFs) have been synthesized under solvothermal conditions. Studies on luminescence sensing show 1 and 2 are highly selective and recyclable in the detection of nitroaromatic explosives, especially for TNP.

Diverse structures of metal–organic frameworks based on different metal ions: luminescence and gas adsorption properties

2015 ◽  
Vol 44 (9) ◽  
pp. 4238-4245 ◽  
Author(s):  
Chuan-Lei Zhang ◽  
Ling Qin ◽  
Zhen-Zhen Shi ◽  
He-Gen Zheng
Keyword(s):  
Metal Ions ◽  
Spectral Properties ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Metal Organic ◽  
Topological Characteristics ◽  
Solvothermal Conditions

Diverse structures of metal–organic frameworks induced by different metal ions under solvothermal conditions exhibit different topological characteristics and spectral properties.

A pair of polymorphous metal–organic frameworks based on an angular diisophthalate linker: synthesis, characterization and gas adsorption properties

2018 ◽  
Vol 47 (3) ◽  
pp. 716-725 ◽  
Author(s):  
Fengli Chen ◽  
Dongjie Bai ◽  
Yao Wang ◽  
Minghui He ◽  
Xiaoxia Gao ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Metal Organic ◽  
Solvothermal Conditions

A pair of polymorphous MOFs derived from a bent diisophthalate ligand were synthesized by modulating solvothermal conditions, exhibiting comparable gas adsorption properties with respect to C2H2, CO2 and CH4.

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>

Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models

2020 ◽  
Vol 124 (49) ◽  
pp. 26801-26813
Author(s):  
Dayton J. Vogel ◽  
Zachary R. Lee ◽  
Caitlin A. Hanson ◽  
Susan E. Henkelis ◽  
Caris M. Smith ◽  
...  
Keyword(s):  
Rare Earth ◽  
Periodic Structure ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Acid Gas ◽  
Metal Organic

scholarly journals Non-Interpenetrated Metal–Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption

2016 ◽  
Vol 138 (10) ◽  
pp. 3371-3381 ◽  
Author(s):  
Yong Yan ◽  
Michal Juríček ◽  
François-Xavier Coudert ◽  
Nicolaas A. Vermeulen ◽  
Sergio Grunder ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Screening the Effect of Water Vapour on Gas Adsorption Performance: Application to CO2Capture from Flue Gas in Metal-Organic Frameworks

ChemSusChem ◽  
2017 ◽  
Vol 10 (7) ◽  
pp. 1543-1553 ◽  
Author(s):  
Nicolas Chanut ◽  
Sandrine Bourrelly ◽  
Bogdan Kuchta ◽  
Christian Serre ◽  
Jong-San Chang ◽  
...  
Keyword(s):  
Water Vapour ◽  
Flue Gas ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Performance ◽  
Effect Of Water ◽  
Metal Organic

Enhanced performance in gas adsorption and Li ion batteries by docking Li+ in a crown ether-based metal–organic framework

2016 ◽  
Vol 52 (14) ◽  
pp. 3003-3006 ◽  
Author(s):  
Linyi Bai ◽  
Binbin Tu ◽  
Yi Qi ◽  
Qiang Gao ◽  
Dong Liu ◽  
...  
Keyword(s):  
Crown Ether ◽  
Metal Ions ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Li Ion Batteries ◽  
Metal Organic ◽  
Li Ion ◽  
Organic Framework

Incorporating supramolecular recognition units, crown ether rings, into metal–organic frameworks enables the docking of metal ions through complexation for enhanced performance.

Metal–organic frameworks with the gyroid surface: structures and applications

2021 ◽  
Vol 50 (14) ◽  
pp. 4757-4764
Author(s):  
Yan Yan Li ◽  
Dong Luo ◽  
Kun Wu ◽  
Xiao-Ping Zhou
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Review Article ◽  
Surface Structures ◽  
Luminescent Materials ◽  
Metal Organic

This review article summarizes the assembly, structures, and topologies of gyroidal metal–organic frameworks. Their applications in gas adsorption, catalysis, sensors, and luminescent materials are also discussed in detail.

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