Computational Approaches to the Design, Crystal Structure Prediction, and Structure–Property Relationships of Metal–Organic Frameworks

2015 ◽  
pp. 1-52
Author(s):  
Caroline Mellot-Draznieks ◽  
Ben Slater ◽  
Raimondas Galvelis
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Metal Organic Frameworks ◽  
Crystal Structure Prediction ◽  
Structure Property ◽  
Computational Approaches ◽  
Structure Property Relationships ◽  
Metal Organic

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.

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.

Revisiting the structural homogeneity of NU-1000, a Zr-based metal–organic framework

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5913-5918 ◽  
Author(s):  
Timur Islamoglu ◽  
Ken-ichi Otake ◽  
Peng Li ◽  
Cassandra T. Buru ◽  
Aaron W. Peters ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structural Homogeneity ◽  
Structure Property Relationships ◽  
Phase Pure ◽  
Metal Organic ◽  
Free Metal ◽  
Organic Framework

Synthesis and activation of phase-pure and defect-free metal–organic frameworks (MOFs) are essential for establishing accurate structure–property relationships.

High-throughput computational screening of metal–organic frameworks

2014 ◽  
Vol 43 (16) ◽  
pp. 5735-5749 ◽  
Author(s):  
Yamil J. Colón ◽  
Randall Q. Snurr
Keyword(s):  
High Throughput ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Performance Limits ◽  
Structure Property Relationships ◽  
Computational Screening ◽  
Metal Organic ◽  
And Performance

High-throughput computational screening of MOFs allows identification of promising candidates, new structure–property relationships, and performance limits.

scholarly journals Screening of metal–organic frameworks for water adsorption heat transformation using structure–property relationships

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34621-34631
Author(s):  
Min Xu ◽  
Zhangli Liu ◽  
Xiulan Huai ◽  
Lanting Lou ◽  
Jiangfeng Guo
Keyword(s):  
Water Adsorption ◽  
Metal Organic Frameworks ◽  
Quantitative Structure ◽  
Structure Property ◽  
Adsorption Performance ◽  
Structure Property Relationships ◽  
Structure Property Relationship ◽  
Physicochemical Features ◽  
Metal Organic ◽  
Heat Transformation

Quantitative structure–property relationship models that correlate the water adsorption performance of MOFs to their physicochemical features have been established.

scholarly journals Structure–property relationships in metal-organic frameworks for hydrogen storage

2016 ◽  
Vol 496 ◽  
pp. 77-85 ◽  
Author(s):  
Antonio Noguera-Díaz ◽  
Nuno Bimbo ◽  
Leighton T. Holyfield ◽  
Ibbi Y. Ahmet ◽  
Valeska P. Ting ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Metal Organic

Metal–organic frameworks for dye sorption: structure–property relationships and scalable deposition of the membrane adsorber

CrystEngComm ◽  
2018 ◽  
Vol 20 (36) ◽  
pp. 5465-5474 ◽  
Author(s):  
Heng-Yu Chi ◽  
Shao-Hsiang Hung ◽  
Ming-Yang Kan ◽  
Li-Wei Lee ◽  
Chon Hei Lam ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Dye Molecules ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Dye Sorption ◽  
Metal Organic ◽  
Membrane Adsorber ◽  
Organic Framework

The metal–organic framework-based membrane adsorber is applied to sorption of dye molecules.

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