Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

2015 ◽  
Vol 54 (17) ◽  
pp. 8251-8263 ◽  
Author(s):  
Andreas Mavrandonakis ◽  
Konstantinos D. Vogiatzis ◽  
A. Daniel Boese ◽  
Karin Fink ◽  
Thomas Heine ◽  
...  
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Metal Ion ◽  
Metal Organic Frameworks ◽  
Ab Initio Study ◽  
Metal Organic

Zn/Mn–MOFs with `S-shaped' packing modes

2014 ◽  
Vol 70 (5) ◽  
pp. 502-507
Author(s):  
Hong-Jie Fan ◽  
Qian-Qian Xu ◽  
Tie-Zhen Ren ◽  
Xiang-Ying Xing ◽  
Kirsten E. Christensen
Keyword(s):  
Metal Ion ◽  
Metal Organic Frameworks ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Hydrothermal Conditions ◽  
Dimensional Network ◽  
Metal Organic

Two novel polymers exhibiting metal–organic frameworks (MOFs) have been synthesized by the combination of a metal ion with a benzene-1,3,5-tricarboxylate ligand (BTC) and 1,10-phenanthroline (phen) under hydrothermal conditions. The first compound, poly[[(μ4-benzene-1,3,5-tricarboxylato-κ4 O:O′:O′′:O′′′)(μ-hydroxido-κ2 O:O)bis(1,10-phenanthroline-κ2 N,N′)dizinc(II)] 0.32-hydrate], {[Zn2(C9H3O6)(OH)(C12H8N2)2]·0.32H2O} n , denoted Zn–MOF, forms a two-dimensional network in which a binuclear Zn2 cluster serves as a 3-connecting node; the BTC trianion also acts as a 3-connecting centre. The overall topology is that of a 63 net. The phen ligands serve as appendages to the network and interdigitate with phen ligands belonging to adjacent parallel sheets. The second compound, poly[[(μ6-benzene-1,3,5-tricarboxylato-κ7 O 1,O 1′:O 1:O 3:O 3′:O 5:O 5′)(μ3-hydroxido-κ2 O:O:O)(1,10-phenanthroline-κ2 N,N′)dimanganese(II)] 1.26-hydrate], {[Mn2(C9H3O6)(OH)(C12H8N2)]·1.26H2O} n , denoted Mn–MOF, exists as a three-dimensional network in which an Mn4 cluster serves as a 6-connecting unit, while the BTC trianion again plays the role of a 3-connecting centre. The overall topology is that of the rutile net. Phen ligands act as appendages to the network and form the `S-shaped' packing mode.

scholarly journals Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks

2016 ◽  
Vol 138 (42) ◽  
pp. 14047-14056 ◽  
Author(s):  
Arpan Kundu ◽  
GiovanniMaria Piccini ◽  
Kaido Sillar ◽  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Adsorption Isotherms ◽  
Metal Organic Frameworks ◽  
Ab Initio Prediction ◽  
Metal Organic

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

Classification and role of modulators on crystal engineering of metal organic frameworks (MOFs)

2021 ◽  
Vol 444 ◽  
pp. 214064
Author(s):  
Danni Jiang ◽  
Chao Huang ◽  
Jian Zhu ◽  
Ping Wang ◽  
Zhiming Liu ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Metal Organic Frameworks ◽  
Metal Organic

scholarly journals Porphyrin and phthalocyanine-based Metal Organic Frameworks beyond metal-carboxylates

2020 ◽  
Author(s):  
Siddhartha De ◽  
Thomas Devic ◽  
Alexandra Fateeva
Keyword(s):  
Porous Materials ◽  
Metal Organic Frameworks ◽  
Metal Carboxylates ◽  
Natural Systems ◽  
Metal Organic

Given the ubiquitous role of porphyrins in natural systems, these molecules and related derivatives such as phthalocyanines are fascinating building units to achieve functional porous materials. Porphyrin-based MOFs have been...

Core-shell ZIF-8@polydopamine nanoparticles obtained by mitigating polydopamine coating induced self-etching of MOFs: prototypical metal ion reservoirs for sticking to and killing bacteria

2021 ◽  
Author(s):  
Yingxue Tu ◽  
Caifen Lei ◽  
Fei Deng ◽  
Yiang Chen ◽  
Ying Wang ◽  
...  
Keyword(s):  
Metal Ions ◽  
Metal Ion ◽  
Biomedical Applications ◽  
Metal Organic Frameworks ◽  
Core Shell ◽  
Metal Organic

Metal organic frameworks (MOFs) have the potential to boost the undervalued biomedical applications of metal ions. Such endeavor has been hindered by the challenge of how to avoid the (cyto)toxicity...

Small Molecules, Big Effects: Tuning Adsorption and Catalytic Properties of Metal–Organic Frameworks

2021 ◽  
Vol 33 (4) ◽  
pp. 1444-1454
Author(s):  
Xinyao Liu ◽  
Kent O. Kirlikovali ◽  
Zhijie Chen ◽  
Kaikai Ma ◽  
Karam B. Idrees ◽  
...  
Keyword(s):  
Small Molecules ◽  
Catalytic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic
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