scholarly journals The modulator driven polymorphism of Zr(IV) based metal–organic frameworks

2017 ◽  
Vol 375 (2084) ◽  
pp. 20160027 ◽  
Author(s):  
Franziska Drache ◽  
Volodymyr Bon ◽  
Irena Senkovska ◽  
Jürgen Getzschmann ◽  
Stefan Kaskel
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Total Pore Volume ◽  
University Of Technology ◽  
Secondary Building Units ◽  
Metal Organic ◽  
Formed Product ◽  
Pore Types ◽  
Linker Molecules ◽  
First Time

The reaction of ZrCl 4 and 2,5-thiophenedicarboxylic acid (H 2 tdc) in the presence of trifluoroacetic acid (Htfa) as modulator results in the formation of the new metal–organic framework (MOF) named DUT-126 (DUT = Dresden University of Technology). The nature and concentration of modulators are found to be decisive synthetic parameters affecting the topology of the formed product. DUT-126 ( hbr ) extends the series of polymorphs differing in topology, namely DUT-67 ( reo ), DUT-68 ( bon ) and DUT-69 ( bct ) to four, where DUT-67 and DUT-68 show the same eight-connected secondary building units as in DUT-126. In DUT-126, linker molecules have a peculiar orientation, resulting in hbr topology, which is described for the first time in this work for MOFs. DUT-126 contains three pore types, including two micropores surrounding mesoporous channels. DUT-126 is stable against hydrolysis and features permanent porosity with a specific surface area of 1297 m 2  g −1 and a total pore volume of 0.48 cm 3  g −1 , calculated from the nitrogen physisorption isotherm measured at 77 K. This article is part of the themed issue ‘Coordination polymers and metal–organic frameworks: materials by design’.

scholarly journals Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 207
Author(s):  
Erna K. Wieduwilt ◽  
Giovanni Macetti ◽  
Rebecca Scatena ◽  
Piero Macchi ◽  
Alessandro Genoni
Keyword(s):  
Metal Organic Framework ◽  
Preliminary Investigation ◽  
Metal Organic Frameworks ◽  
Three Dimensional ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Starting Point ◽  
Secondary Building Units ◽  
Metal Organic ◽  
First Time

Libraries of extremely localized molecular orbitals (ELMOs) have been recently assembled to reconstruct approximate wavefunctions of very large biological systems, such as polypeptides and proteins. In this paper, we investigate for the first time the possibility of using ELMO transferability to also quickly obtain wavefunctions, electron densities, and electrostatic potentials of three-dimensional coordination polymers such as metal organic frameworks (MOFs). To accomplish this task, we propose a protocol that, in addition to exploiting the usual exportability of extremely localized molecular orbitals, also takes advantage of the novel QM/ELMO (quantum mechanics/extremely localized molecular orbital) approach to properly describe the secondary building units of MOFs. As a benchmark test, our technique has been applied to the well-known metal organic framework HKUST-1 ({Cu3(BTC)2}n, with BTC=1,3,5-benzenetricarboxylate) to quickly calculate electrostatic potential maps in the small and large cavities inside the network. On the basis of the obtained results, we envisage further improvements and applications of this strategy, which can be also seen as a starting point to perform less computationally expensive quantum mechanical calculations on metal organic frameworks with the goal of investigating transformation phenomena such as chemisorption.

scholarly journals The nanoscaled metal-organic framework ICR-2 as a carrier of porphyrins for photodynamic therapy

2018 ◽  
Vol 9 ◽  
pp. 2960-2967 ◽  
Author(s):  
Jan Hynek ◽  
Sebastian Jurík ◽  
Martina Koncošová ◽  
Jaroslav Zelenka ◽  
Ivana Křížová ◽  
...  
Keyword(s):  
Inorganic Chemistry ◽  
Photodynamic Therapy ◽  
Photophysical Properties ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Biological Applications ◽  
Nanoparticle Surface ◽  
Metal Organic ◽  
Unsaturated Metal Sites ◽  
First Time

Nanosized porphyrin-containing metal-organic frameworks (MOFs) attract considerable attention as solid-state photosensitizers for biological applications. In this study, we have for the first time synthesised and characterised phosphinate-based MOF nanoparticles, nanoICR-2 (Inorganic Chemistry Rez). We demonstrate that nanoICR-2 can be decorated with anionic 5,10,15,20-tetrakis(4-R-phosphinatophenyl)porphyrins (R = methyl, isopropyl, phenyl) by utilizing unsaturated metal sites on the nanoparticle surface. The use of these porphyrins allows for superior loading of the nanoparticles when compared with commonly used 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin. The nanoICR-2/porphyrin composites retain part of the free porphyrins photophysical properties, while the photodynamic efficacy is strongly affected by the R substituent at the porphyrin phosphinate groups. Thus, phosphinatophenylporphyrin with phenyl substituents has the strongest photodynamic efficacy due to the most efficient cellular uptake.

Metal–organic frameworks: a universal strategy towards super-elastic hydrogels

2019 ◽  
Vol 10 (18) ◽  
pp. 2263-2272 ◽  
Author(s):  
Huaizhi Liu ◽  
Hao Peng ◽  
Yumeng Xin ◽  
Jiuyang Zhang
Keyword(s):  
Drug Delivery ◽  
Mechanical Performance ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
High Loading ◽  
Loading Capacity ◽  
Metal Organic ◽  
First Time ◽  
Organic Framework

We reported for the first time using metal–organic framework (MOF) nanoparticles as effective nanofillers to significantly enhance the mechanical performance of hydrogels. The MOF hydrogels have been developed for drug delivery materials with high loading capacity and much extended drug releasing profiles.

scholarly journals Retrofitting metal-organic frameworks

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Christian Schneider ◽  
David Bodesheim ◽  
Julian Keupp ◽  
Rochus Schmid ◽  
Gregor Kieslich
Keyword(s):  
Thermal Expansion ◽  
Low Cost ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Computational Framework ◽  
Expansion Behavior ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Set Up ◽  
Linker Molecules

Abstract The post-synthetic installation of linker molecules between open-metal sites (OMSs) and undercoordinated metal-nodes in a metal-organic framework (MOF) — retrofitting — has recently been discovered as a powerful tool to manipulate macroscopic properties such as the mechanical robustness and the thermal expansion behavior. So far, the choice of cross linkers (CLs) that are used in retrofitting experiments is based on qualitative considerations. Here, we present a low-cost computational framework that provides experimentalists with a tool for evaluating various CLs for retrofitting a given MOF system with OMSs. After applying our approach to the prototypical system CL@Cu3BTC2 (BTC = 1,3,5-benzentricarboxylate) the methodology was expanded to NOTT-100 and NOTT-101 MOFs, identifying several promising CLs for future CL@NOTT-100 and CL@NOTT-101 retrofitting experiments. The developed model is easily adaptable to other MOFs with OMSs and is set-up to be used by experimentalists, providing a guideline for the synthesis of new retrofitted MOFs with modified physicochemical properties.

Structure- and porosity-tunable, thermally reactive metal organic frameworks for high-performance Ni-rich layered oxide cathode materials with multi-scale pores

2019 ◽  
Vol 7 (25) ◽  
pp. 15190-15197
Author(s):  
Jun-Ho Park ◽  
Kwangjin Park ◽  
Dongwook Han ◽  
Dong-Hee Yeon ◽  
Heechul Jung ◽  
...  
Keyword(s):  
Cathode Materials ◽  
High Performance ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Reactive Metal ◽  
Layered Oxide ◽  
Multi Scale ◽  
Oxide Cathode ◽  
Metal Organic ◽  
First Time

We describe for the first time molecular rearrangements in a highly stable and porous Ni-rich layered oxide cathode material (LiNi0.80Co0.15Mn0.05O2, Ni-rich NCM) using a thermally reactive, Co-embedded metal–organic framework (MOF).

Metal–organic framework-derived graphene@nitrogen doped carbon@ultrafine TiO2 nanocomposites as high rate and long-life anodes for sodium ion batteries

2016 ◽  
Vol 52 (87) ◽  
pp. 12810-12812 ◽  
Author(s):  
Zhen Zhang ◽  
Yongling An ◽  
Xiaoyan Xu ◽  
Chenglong Dong ◽  
Jinkui Feng ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
Nitrogen Doped ◽  
Metal Organic ◽  
Nitrogen Doped Carbon ◽  
First Time ◽  
Ultrafine Tio2

Graphene@nitrogen doped carbon@ultrafine TiO2 nanoparticles (G-NC@TiO2) with porous structure are obtained through annealing the precursor of graphene oxide/metal–organic frameworks (MOFs) for the first time.

scholarly journals Fractional metric dimension of metal-organic frameworks

2021 ◽  
Vol 44 (1) ◽  
pp. 92-102
Author(s):  
Mohsin Raza ◽  
Muhammad Javaid ◽  
Naeem Saleem
Keyword(s):  
Metal Ions ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Molecular Graph ◽  
Molecular Structures ◽  
Metric Dimension ◽  
Weighted Version ◽  
Minimum Cardinality ◽  
Metal Organic ◽  
Linker Molecules

Abstract Metal-organic frameworks (MOF(n)) are organic-inorganic hybrid crystalline porous materials that consist of a regular array of positively charged metal ions surrounded by organic ‘linker’ molecules. The metal ions form nodes that bind the arms of the linkers together to form a repeating, cage-like structure. Moreover, in a chemical structure or molecular graph, edges and vertices are known as bonds and atoms, respectively. Metric dimension being a subsets of atoms with minimum cardinality is used in the substrcturing of the chemical compounds in the molecular structures. Fractional metric dimension is weighted version of metric dimension that associate a numeric value to the identified subset of atoms. In this paper, we have computed the fractional metric dimension of metal organic framework (MOF(n)) for n ≡ 0(mod)2.

scholarly journals Framework disorder and its effect on selective hysteretic sorption of a T-shaped azole-based metal–organic framework

IUCrJ ◽  
2019 ◽  
Vol 6 (1) ◽  
pp. 85-95 ◽  
Author(s):  
Sujuan Wang ◽  
Zhang-Wen Wei ◽  
Jianyong Zhang ◽  
Long Jiang ◽  
Dingxin Liu ◽  
...  
Keyword(s):  
Room Temperature ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structural Disorder ◽  
Gas Sorption ◽  
Temperature Dependent ◽  
Disordered Structure ◽  
Metal Organic ◽  
First Time ◽  
Organic Framework

Metal–organic frameworks with highly ordered porosity have been studied extensively. In this paper, the effect of framework (pore) disorder on the gas sorption of azole-based isoreticular Cu(II) MOFs with rtl topology and characteristic 1D tubular pore channels is investigated for the first time. In contrast to other isoreticular rtl metal–organic frameworks, the Cu(II) metal–organic framework based on 5-(1H-imidazol-1-yl)isophthalate acid has a crystallographically identifiable disordered framework without open N-donor sites. The framework provides a unique example for investigating the effect of pore disorder on gas sorption that can be systematically evaluated. It exhibits remarkable temperature-dependent hysteretic CO2 sorption up to room temperature, and shows selectivity of CO2 over H2, CH4 and N2 at ambient temperature. The unique property of the framework is its disordered structure featuring distorted 1D tubular channels and DMF-guest-remediated defects. The results imply that structural disorder (defects) may play an important role in the modification of the performance of the material.

Metal organic framework derived Nb2O5@C nanoparticles grown on reduced graphene oxide for high-energy lithium ion capacitors

2019 ◽  
Vol 55 (18) ◽  
pp. 2692-2695 ◽  
Author(s):  
Xinyan Jiao ◽  
Qingli Hao ◽  
Xifeng Xia ◽  
Zongdeng Wu ◽  
Wu Lei
Keyword(s):  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Lithium Ion ◽  
High Energy ◽  
Reduced Graphene ◽  
Metal Organic ◽  
First Time ◽  
Organic Framework

For the first time, M-Nb2O5@C/rGO composites are fabricated by annealing the precursor of GO supported Nb-metal organic frameworks.

Silver nanoparticles prepared by gamma irradiation across metal–organic framework templates

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10707-10715 ◽  
Author(s):  
Li He ◽  
Ludovic F. Dumée ◽  
Dan Liu ◽  
Leonora Velleman ◽  
Fenghua She ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Gamma Irradiation ◽  
Room Temperature ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Single Step ◽  
Metal Organic ◽  
First Time ◽  
Organic Framework

In this study, we demonstrate for the first time the successful fabrication of well-dispersed ultrafine silver nanoparticles inside metal–organic frameworks through a single step gamma irradiation at room temperature.

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