scholarly journals Emergence of Coupled Rotor Dynamics in Metal–Organic Frameworks via Tuned Steric Interactions

2021 ◽  
Author(s):  
Adrian Gonzalez-Nelson ◽  
Srinidhi Mula ◽  
Mantas Šimėnas ◽  
Sergejus Balčiu̅nas ◽  
Adam R. Altenhof ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Rotor Dynamics ◽  
Steric Interactions ◽  
Metal Organic

scholarly journals Emergence of Cooperative Rotor Dynamics in Metal–organic Frameworks via Tuned Steric Interactions

2020 ◽  
Author(s):  
Adrian Gonzalez-Nelson ◽  
Srinidhi Mula ◽  
Mantas Simenas ◽  
Sergejus Balčiūnas ◽  
Adam R. Altenhof ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Rotor Dynamics ◽  
Rotational Dynamics ◽  
Crystalline Lattice ◽  
Steric Interactions ◽  
Cooperative Motion ◽  
Metal Organic ◽  
First Time ◽  
Kinetics Of

The organic components in metal-organic frameworks (MOFs) enjoy a unique situation: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. In order to fully exploit linker rotation, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows to tune the rotors’ steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of correlated rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gearlike cooperative motion in MOFs.

scholarly journals Emergence of Cooperative Rotor Dynamics in Metal–organic Frameworks via Tuned Steric Interactions

2020 ◽  
Author(s):  
Adrian Gonzalez-Nelson ◽  
Srinidhi Mula ◽  
Mantas Simenas ◽  
Sergejus Balčiūnas ◽  
Adam R. Altenhof ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Rotor Dynamics ◽  
Rotational Dynamics ◽  
Crystalline Lattice ◽  
Steric Interactions ◽  
Cooperative Motion ◽  
Metal Organic ◽  
First Time ◽  
Kinetics Of

The organic components in metal-organic frameworks (MOFs) enjoy a unique situation: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. In order to fully exploit linker rotation, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows to tune the rotors’ steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of correlated rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gearlike cooperative motion in MOFs.

scholarly journals Emergence of Cooperative Rotor Dynamics in Metal–organic Frameworks via Tuned Steric Interactions

2020 ◽  
Author(s):  
Adrian Gonzalez-Nelson ◽  
Srinidhi Mula ◽  
Mantas Simenas ◽  
Sergejus Balčiūnas ◽  
Adam R. Altenhof ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Rotor Dynamics ◽  
Rotational Dynamics ◽  
Crystalline Lattice ◽  
Steric Interactions ◽  
Cooperative Motion ◽  
Metal Organic ◽  
First Time ◽  
Kinetics Of

The organic components in metal-organic frameworks (MOFs) enjoy a unique situation: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. In order to fully exploit linker rotation, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows to tune the rotors’ steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of correlated rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gearlike cooperative motion in MOFs.

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>

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>

Metal-Organic Frameworks

2021 ◽  
Author(s):  
Lars Öhrström ◽  
Francoise M. Amombo Noa
Keyword(s):  
Metal Organic Frameworks ◽  
Metal Organic

Substrate templated synthesis of single-phase and uniform Zr-porphyrin-based metal–organic frameworks

2020 ◽  
Vol 7 (1) ◽  
pp. 221-231
Author(s):  
Seong Won Hong ◽  
Ju Won Paik ◽  
Dongju Seo ◽  
Jae-Min Oh ◽  
Young Kyu Jeong ◽  
...  
Keyword(s):  
Chemical Bath Deposition ◽  
Single Phase ◽  
Metal Organic Frameworks ◽  
Templated Synthesis ◽  
Pore Structures ◽  
Phase Pure ◽  
Metal Organic ◽  
Cbd Method

We successfully demonstrate that the chemical bath deposition (CBD) method is a versatile method for synthesizing phase-pure and uniform MOFs by controlling their nucleation stages and pore structures.

Sign in / Sign up

Export Citation Format

Share Document