Non-covalent Interactions of CO2 with Functional Groups of Metal–Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems

2015 ◽  
Vol 11 (4) ◽  
pp. 1574-1584 ◽  
Author(s):  
Konstantinos D. Vogiatzis ◽  
Wim Klopper ◽  
Joachim Friedrich
Keyword(s):  
Functional Groups ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Large Systems ◽  
Covalent Interactions

scholarly journals Heterogenisation of polyoxometalates and other metal-based complexes in metal–organic frameworks: from synthesis to characterisation and applications in catalysis

2021 ◽  
Author(s):  
P. Mialane ◽  
C. Mellot-Draznieks ◽  
P. Gairola ◽  
M. Duguet ◽  
Y. Benseghir ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Coordination Complexes ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Molecular Catalysts ◽  
Covalent Interactions

This review provides a thorough overview of composites with molecular catalysts (polyoxometalates, or organometallic or coordination complexes) immobilised into MOFs via non-covalent interactions.

scholarly journals Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective

2021 ◽  
Author(s):  
Michelle Enst ◽  
Ganna Gryn'ova
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Decomposition Schemes ◽  
Covalent Interactions

<div> <div> <div> <p>Metal-organic frameworks offer a convenient means for capturing, transporting, and releasing small molecules. Rational design of such systems requires an in-depth understanding of the underlying non-covalent interactions, and the ability to easily and rapidly pre-screen candidate architectures in silico. In this work, we devised a recipe for computing the strength and analysing the nature of the host-guest interactions in MOFs. Using experimentally characterised complexes of calcium-adipate framework with 4,4’-bipyridine and 1,2-bis(4-pyridyl)ethane guests as test systems, we have assessed a range of density functional theory methods, energy decomposition schemes, and non-covalent interactions indicators across realistic periodic and finite supramolecular cluster scales. We find that appropriately constructed clusters readily reproduce the key interactions occurring in periodic models at a fraction of the computational cost and with an added benefit of diverse density partitioning schemes. Host-guest interaction energies can be reliably computed with dispersion- corrected density functional theory methods; however, decoding their precise nature demands insights from energy decomposition schemes and quantum-chemical tools beyond local bonding indices (e.g., the quantum theory of atoms in molecules), such as the non-covalent interactions index and the density overlap regions indicator. </p> </div> </div> </div>

scholarly journals Compositional control of pore geometry in multivariate metal–organic frameworks: an experimental and computational study

2016 ◽  
Vol 45 (10) ◽  
pp. 4316-4326 ◽  
Author(s):  
Laura K. Cadman ◽  
Jessica K. Bristow ◽  
Naomi E. Stubbs ◽  
Davide Tiana ◽  
Mary F. Mahon ◽  
...  
Keyword(s):  
General Formula ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Pore Geometry ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Compositional Control ◽  
Covalent Interactions

Changing the ratio of the dicarboxylates, L : L′, in MOFs of the general formula [Zn2(L)2–x(L′)x(dabco)] affords control of the pore geometry, through non-covalent interactions between the ligands.

scholarly journals Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective

2021 ◽  
Author(s):  
Michelle Enst ◽  
Ganna Gryn'ova
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Decomposition Schemes ◽  
Covalent Interactions

<div> <div> <div> <p>Metal-organic frameworks offer a convenient means for capturing, transporting, and releasing small molecules. Rational design of such systems requires an in-depth understanding of the underlying non-covalent interactions, and the ability to easily and rapidly pre-screen candidate architectures in silico. In this work, we devised a recipe for computing the strength and analysing the nature of the host-guest interactions in MOFs. Using experimentally characterised complexes of calcium-adipate framework with 4,4’-bipyridine and 1,2-bis(4-pyridyl)ethane guests as test systems, we have assessed a range of density functional theory methods, energy decomposition schemes, and non-covalent interactions indicators across realistic periodic and finite supramolecular cluster scales. We find that appropriately constructed clusters readily reproduce the key interactions occurring in periodic models at a fraction of the computational cost and with an added benefit of diverse density partitioning schemes. Host-guest interaction energies can be reliably computed with dispersion- corrected density functional theory methods; however, decoding their precise nature demands insights from energy decomposition schemes and quantum-chemical tools beyond local bonding indices (e.g., the quantum theory of atoms in molecules), such as the non-covalent interactions index and the density overlap regions indicator. </p> </div> </div> </div>

Multiple functional groups in metal–organic frameworks and their positional regioisomerism

2021 ◽  
Vol 438 ◽  
pp. 213892
Author(s):  
Dopil Kim ◽  
Minjung Kang ◽  
Hyeonbin Ha ◽  
Chang Seop Hong ◽  
Min Kim
Keyword(s):  
Functional Groups ◽  
Metal Organic Frameworks ◽  
Metal Organic

A comparative study of the effect of functional groups on C2H2 adsorption in NbO-type metal–organic frameworks

2017 ◽  
Vol 4 (6) ◽  
pp. 960-967 ◽  
Author(s):  
Fengli Chen ◽  
Dongjie Bai ◽  
Xia Wang ◽  
Yabing He
Keyword(s):  
Comparative Study ◽  
Functional Groups ◽  
Metal Organic Frameworks ◽  
Metal Organic

A comparative study of the effect of functional groups on C2H2 adsorption was performed in NbO-type metal–organic frameworks.

Incorporation of CuO NPs into modified UiO-66-NH2 metal–organic frameworks (MOFs) with melamine for catalytic C–O coupling in the Ullmann condensation

2017 ◽  
Vol 41 (20) ◽  
pp. 12014-12027 ◽  
Author(s):  
Samira Sadeghi ◽  
Mohammad Jafarzadeh ◽  
Amir Reza Abbasi ◽  
Kim Daasbjerg
Keyword(s):  
Functional Groups ◽  
Metal Organic Frameworks ◽  
Synthetic Approach ◽  
Cuo Nps ◽  
Metal Organic

The UiO-66-NH2 is initially modified with melamine via a post-synthetic approach. CuO NPs are then anchored via the available functional groups on the surface of the modified MOF.

A series of europium-based metal organic frameworks with tuned intrinsic luminescence properties and detection capacities

RSC Advances ◽  
2016 ◽  
Vol 6 (113) ◽  
pp. 111934-111941 ◽  
Author(s):  
Pengda Yi ◽  
Hongliang Huang ◽  
Yaguang Peng ◽  
Dahuan Liu ◽  
Chongli Zhong
Keyword(s):  
Functional Groups ◽  
Metal Organic Frameworks ◽  
Luminescence Properties ◽  
Intrinsic Luminescence ◽  
Metal Organic

A series of europium-based metal organic frameworks with different functional groups showed tuned intrinsic luminescence properties and detection capacities.

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