Isoreticular Three-Dimensional Kagome Metal–Organic Frameworks with Open-Nitrogen-Donor Pillars for Selective Gas Adsorption

2020 ◽  
Vol 20 (5) ◽  
pp. 3523-3530 ◽  
Author(s):  
Andy Dinh ◽  
Huajun Yang ◽  
Fang Peng ◽  
Tony C. Nguyen ◽  
Anh Hong ◽  
...  
2019 ◽  
Vol 75 (2) ◽  
pp. 150-160 ◽  
Author(s):  
Tao Qin ◽  
Shunlin Zhang ◽  
Yixiong Wang ◽  
Tianjiao Hou ◽  
Dunru Zhu ◽  
...  

The design and synthesis of metal–organic frameworks (MOFs) have attracted much interest due to the intriguing diversity of their architectures and topologies. However, building MOFs with different topological structures from the same ligand is still a challenge. Using 3-nitro-4-(pyridin-4-yl)benzoic acid (HL) as a new ligand, three novel MOFs, namely poly[[(N,N-dimethylformamide-κO)bis[μ2-3-nitro-4-(pyridin-4-yl)benzoato-κ3 O,O′:N]cadmium(II)] N,N-dimethylformamide monosolvate methanol monosolvate], {[Cd(C12H7N2O4)2(C3H7NO)]·C3H7NO·CH3OH} n , (1), poly[[(μ2-acetato-κ2 O:O′)[μ3-3-nitro-4-(pyridin-4-yl)benzoato-κ3 O:O′:N]bis[μ3-3-nitro-4-(pyridin-4-yl)benzoato-κ4 O,O′:O′:N]dicadmium(II)] N,N-dimethylacetamide disolvate monohydrate], {[Cd2(C12H7N2O4)3(CH3CO2)]·2C4H9NO·H2O} n , (2), and catena-poly[[[diaquanickel(II)]-bis[μ2-3-nitro-4-(pyridin-4-yl)benzoato-κ2 O:N]] N,N-dimethylacetamide disolvate], {[Ni(C12H7N2O4)2(H2O)2]·2C4H9NO} n , (3), have been prepared. Single-crystal structure analysis shows that the CdII atom in MOF (1) has a distorted pentagonal bipyramidal [CdN2O5] coordination geometry. The [CdN2O5] units as 4-connected nodes are interconnected by L − ligands to form a fourfold interpenetrating three-dimensional (3D) framework with a dia topology. In MOF (2), there are two crystallographically different CdII ions showing a distorted pentagonal bipyramidal [CdNO6] and a distorted octahedral [CdN2O4] coordination geometry, respectively. Two CdII ions are connected by three carboxylate groups to form a binuclear [Cd2(COO)3] cluster. Each binuclear cluster as a 6-connected node is further linked by acetate groups and L − ligands to produce a non-interpenetrating 3D framework with a pcu topology. MOF (3) contains two crystallographically distinct NiII ions on special positions. Each NiII ion adopts an elongated octahedral [NiN2O4] geometry. Each NiII ion as a 4-connected node is linked by L − ligands to generate a two-dimensional network with an sql topology, which is further stabilized by two types of intermolecular OW—HW...O hydrogen bonds to form a 3D supramolecular framework. MOFs (1)–(3) were also characterized by powder X-ray diffraction, IR spectroscopy and thermogravimetic analysis. Furthermore, the solid-state photoluminescence of HL and MOFs (1) and (2) have been investigated. The photoluminescence of MOFs (1) and (2) are enhanced and red-shifted with respect to free HL. The gas adsorption investigation of MOF (2) indicates a good separation selectivity (71) of CO2/N2 at 273 K (i.e. the amount of CO2 adsorption is 71 times higher than N2 at the same pressure).


CrystEngComm ◽  
2019 ◽  
Vol 21 (36) ◽  
pp. 5470-5481 ◽  
Author(s):  
Pankaj Verma ◽  
Udai P. Singh ◽  
Ray J. Butcher

Two three-dimensional metal organic frameworks (LZn and LCd) were synthesized solvothermally for sensing of nitro phenolic explosives and gas adsorption studies. LZn showed selectivity towards N2 gas at 77 K.


2020 ◽  
Vol 49 (13) ◽  
pp. 4012-4021 ◽  
Author(s):  
Ajit Kumar Kharwar ◽  
Sanjit Konar

A co-operative ligand approach leads to beautiful two-dimensional and three-dimensional architectures with interesting magnetic properties.


2021 ◽  
Author(s):  
Shuai Liang ◽  
Fa-Yuan Ge ◽  
Shuang-Shuang Ren ◽  
Ming-Yuan Lei ◽  
Xiang-Jing Gao ◽  
...  

In this work, inspired by a water-assisted three-dimensional supramolecular structure 1, we use a mixed-ligand strategy to form a 3D pillared-layered matrix by introduction of linear ligands to compete against...


2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern

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>


2020 ◽  
Vol 124 (49) ◽  
pp. 26801-26813
Author(s):  
Dayton J. Vogel ◽  
Zachary R. Lee ◽  
Caitlin A. Hanson ◽  
Susan E. Henkelis ◽  
Caris M. Smith ◽  
...  

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

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