Terpyridine based 3D Metal‐Organic‐Frameworks: A Structure‐Property Correlation

2020 ◽  
Author(s):  
Sanjit Konar ◽  
Syed Meheboob Elahi ◽  
Mukul Raizada ◽  
Pradip Sahu
Keyword(s):  
Metal Organic Frameworks ◽  
Structure Property ◽  
Property Correlation ◽  
Metal Organic

scholarly journals Frontispiece: Terpyridine‐Based 3D Metal–Organic‐Frameworks: A Structure–Property Correlation

2021 ◽  
Vol 27 (19) ◽  
Author(s):  
Syed Meheboob Elahi ◽  
Mukul Raizada ◽  
Pradip Kumar Sahu ◽  
Sanjit Konar
Keyword(s):  
Metal Organic Frameworks ◽  
Structure Property ◽  
Property Correlation ◽  
Metal Organic

scholarly journals Effective removal of chemical warfare agent simulants using water stable metal–organic frameworks: mechanistic study and structure–property correlation

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6691-6696 ◽  
Author(s):  
P. Asha ◽  
Mekhola Sinha ◽  
Sukhendu Mandal
Keyword(s):  
Aqueous Medium ◽  
Metal Organic Frameworks ◽  
Chemical Warfare Agent ◽  
Chemical Warfare ◽  
Mechanistic Study ◽  
Structure Property ◽  
Adsorptive Removal ◽  
Property Correlation ◽  
Effective Removal ◽  
Metal Organic

Water stable zirconium based MOFs are used for the efficient adsorptive removal of chemical warfare agent simulants from aqueous medium.

A series of s-block (Ca, Sr and Ba) metal–organic frameworks: synthesis and structure–property correlation

CrystEngComm ◽  
2016 ◽  
Vol 18 (6) ◽  
pp. 1046-1053 ◽  
Author(s):  
K. S. Asha ◽  
Madhuri Makkitaya ◽  
Anshu Sirohi ◽  
Lalit Yadav ◽  
Goutam Sheet ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Structure Property ◽  
Property Correlation ◽  
Metal Organic

Polymorphism in a Two-Dimensional Copper(I) Metal-Organic Framework with the ligand bis(4-pyridylthio)methane

CrystEngComm ◽  
2021 ◽  
Author(s):  
Olaya Paz Gomez ◽  
Rosa Carballo ◽  
Ana Belen Lago ◽  
Ezequiel M. Vazquez-Lopez
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Common Phenomenon ◽  
Two Dimensional ◽  
Structure Property ◽  
Crystalline Materials ◽  
Metal Organic ◽  
Organic Framework

Polymorphism is a common phenomenon in crystalline materials but it has barely been studied in the field of metal organic frameworks. The study of polymorphism is useful to investigate structure–property...

Two Novel Triazole-Based Metal - Organic Frameworks Consolidated by a Flexible Dicarboxylate Co-ligand: Hydrothermal Synthesis, Crystal Structure, and Luminescence Properties

2008 ◽  
Vol 61 (10) ◽  
pp. 813 ◽  
Author(s):  
En-Cui Yang ◽  
Qing-Qing Liang ◽  
Xiu-Guang Wang ◽  
Xiao-Jun Zhao
Keyword(s):  
Crystal Structure ◽  
Thermal Stability ◽  
Metal Organic Frameworks ◽  
Three Dimensional ◽  
Structure Property ◽  
Hydrogen Bond Acceptor ◽  
X Ray Crystallography ◽  
Carboxylate Groups ◽  
Elemental Analyses ◽  
Metal Organic

To explore the effects of a co-ligand on the construction of mixed-ligand metal–organic frameworks (MOFs), two new triazole-based complexes with a flexible dicarboxylate as a co-ligand, {[Zn4(trz)4(gt)2(H2O)2](H2O)2}n 1 and {[Cd2(trz)2(gt)(H2O)2](H2O)4}n 2 (Htrz = 1,2,4-triazole; H2gt = glutaric acid), were synthesized and their structures were fully characterized by elemental analyses, IR spectroscopy, and single-crystal X-ray crystallography. Their thermal stability and luminescence emissions were further investigated to establish their structure–property relationship. Crystal structure determination showed that 1 is a neutral two-dimensional pillared-bilayer network consisting of 14-membered hydrophobic channels, whereas 2 is an infinite three-dimensional framework constructed from tetranuclear [Cd4(trz)4]4+ subunits. Interestingly, the overall structure of both MOFs can be solely supported by ZnII/CdII and trz anions, and were further consolidated by the introduction of a flexible gt co-ligand. In addition, the carboxylate groups in the co-ligand can also serve as a weak O–H···O hydrogen-bond acceptor to capture guest water molecules. The synchronous weight-loss behaviour of trz and gt anions presented by thermogravometric curves suggest their cooperative contributions to the thermal stability of the MOFs. In contrast, the fluorescence emissions of two complexes are significantly dominated by the core trz ligand, rather than the gt co-ligand and metal ions.

scholarly journals Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14260-14267 ◽  
Author(s):  
Gemechis D. Degaga ◽  
Ravindra Pandey ◽  
Chansi Gupta ◽  
Lalit Bharadwaj
Keyword(s):  
Ab Initio ◽  
Electronic Property ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Metal Organic ◽  
Organic Framework

The structure–property relationships of pristine and functionalized Zn-BTC (Zn3(BTC)2) metal–organic frameworks are investigated.

Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material

2006 ◽  
Vol 927 ◽  
Author(s):  
Daejin Kim ◽  
Tae Bum Lee ◽  
Seung-Hoon Choi ◽  
Sang Beom Choi ◽  
Jihye Yoon ◽  
...  
Keyword(s):  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Hydrogen Uptake ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Of Metal ◽  
Metal Organic ◽  
Adsorption Amount ◽  
Relationship Of

ABSTRACTWe reported the relationship between the structure of metal-organic frameworks (MOFs) and the capability of hydrogen uptake. The QSPR (quantitative structure-property relationship) method was used to find out the factor which affects the adsorption amount of hydrogen molecule on the MOFs. The derivatives which were substituted by functionalized aromatic rings showed the effect of polarization within the identical topology of the frame and similar lattice constants. And the typical series of MOFs with different topology of the frames were investigated to examine the influence of topological change. For the consideration of saturation of hydrogen adsorption amounts, the result of fitting the adsorption curve with Langmuir-Freundlich equation was used to the QSPR approach additionally. We found out that the polar surface area plays a key role on the adsorption amount of hydrogen molecule into the MOFs and the specific value of electrostatic potential surface was calculated to indicate the interaction between hydrogen molecule and MOF.

scholarly journals Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

2017 ◽  
Vol 114 (30) ◽  
pp. 7923-7928 ◽  
Author(s):  
WooSeok Jeong ◽  
Dae-Woon Lim ◽  
Sungjune Kim ◽  
Aadesh Harale ◽  
Minyoung Yoon ◽  
...  
Keyword(s):  
Amorphous Materials ◽  
Nearest Neighbor ◽  
Structural Information ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Structural Deformation ◽  
Structure Property ◽  
Data Set ◽  
Metal Organic ◽  
Property Map

Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.

scholarly journals Rational design of metal–organic frameworks with anticipated porosities and functionalities

CrystEngComm ◽  
2014 ◽  
Vol 16 (20) ◽  
pp. 4069-4083 ◽  
Author(s):  
Muwei Zhang ◽  
Mathieu Bosch ◽  
Thomas Gentle III ◽  
Hong-Cai Zhou
Keyword(s):  
Rational Design ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Systematic Overview ◽  
Structure Property Relationships ◽  
Recent Advances ◽  
Metal Organic

This highlight review will outline the recent advances on rational design of MOFs from both our and other groups based on their structure–property relationships, and provide a systematic overview of different methods for rational design of MOFs with desired porosities and functionalities.

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