scholarly journals Novel Lanthanide(III) Porphyrin-Based Metal–Organic Frameworks: Structure, Gas Adsorption, and Magnetic Properties

ACS Omega ◽  
2021 ◽  
Author(s):  
Nikolas Király ◽  
Vladimír Zeleňák ◽  
Nina Lenártová ◽  
Adriana Zeleňáková ◽  
Erik Čižmár ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Two (3,6)-connected porous metal–organic frameworks based on linear trinuclear [Co3(COO)6] and paddlewheel dinuclear [Cu2(COO)4] SBUs: gas adsorption, photocatalytic behaviour, and magnetic properties

2015 ◽  
Vol 3 (13) ◽  
pp. 6962-6969 ◽  
Author(s):  
Jun Zhao ◽  
Wen-Wen Dong ◽  
Ya-Pan Wu ◽  
Ye-Nan Wang ◽  
Chao Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Visible Light ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Photocatalytic Efficiency ◽  
High Uptake ◽  
Visible Light Driven ◽  
Metal Organic

Two porous MOFs based on linear [Co3(COO)6] and paddlewheel [Cu2(COO)4] SBUs, showing high visible-light-driven photocatalytic efficiency for the degradation of RhB and high uptake capacities for CO2 and H2.

Two lanthanide metal–organic frameworks constructed from tris(4-carboxyphenyl)phosphane oxide with gas adsorption and magnetic properties

CrystEngComm ◽  
2018 ◽  
Vol 20 (30) ◽  
pp. 4291-4296 ◽  
Author(s):  
Tuoping Hu ◽  
Qiannan Zhao ◽  
Liangqin Huo ◽  
Lingling Gao ◽  
Jie Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Alternating Current ◽  
Metal Organic ◽  
Lanthanide Metal ◽  
Adsorption Of Co

Based on the tripodal tris(4-carboxyphenyl)phosphane oxide ligand, two lanthanide metal–organic frameworks were obtained, with 1 showing highly selective gas adsorption of CO2/CH4 and 2 exhibiting direct and alternating current magnetic properties.

A Series of Metal–Organic Frameworks: Syntheses, Structures and Luminescent Detection, Gas Adsorption, Magnetic Properties

2021 ◽  
Vol 21 (2) ◽  
pp. 869-885
Author(s):  
Shui-Sheng Chen ◽  
Shuai-Shuai Han ◽  
Cheng-Bing Ma ◽  
Wei-Dong Li ◽  
Yue Zhao
Keyword(s):  
Magnetic Properties ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Exchange coupled Co(ii) based layered and porous metal–organic frameworks: structural diversity, gas adsorption, and magnetic properties

2020 ◽  
Vol 49 (13) ◽  
pp. 4012-4021 ◽  
Author(s):  
Ajit Kumar Kharwar ◽  
Sanjit Konar
Keyword(s):  
Magnetic Properties ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Three Dimensional ◽  
Porous Metal ◽  
Structural Diversity ◽  
Two Dimensional ◽  
Metal Organic

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

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>

Single crystal to single crystal transformation of spin-crossover coordination polymers from 3D frameworks to 2D layers

2021 ◽  
Vol 9 (15) ◽  
pp. 5082-5087
Author(s):  
Yu Gong ◽  
Wang-Kang Han ◽  
Hui-Shu Lu ◽  
Qing-Tao Hu ◽  
Huan Tu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Single Crystal ◽  
Coordination Polymers ◽  
Ligand Exchange ◽  
Spin Crossover ◽  
Metal Organic Frameworks ◽  
Crystal Transformation ◽  
Metal Organic

New Hofmann-type metal–organic frameworks display rare and complete ligand exchange induced single crystal to single crystal transformations from 3D frameworks to 2D layers, accompanied by magnetic properties transition from two-step SCO behavior to hysteretic SCO behavior.

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
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