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 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 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.

A Novel (3,4,9)-Connected 3D Metal–Organic Framework Based on the Non-Planar Tricarboxyl Tecton and Zn5O4-Cluster SBU

2015 ◽  
Vol 68 (1) ◽  
pp. 161 ◽  
Author(s):  
Zhuo-Wei Wang ◽  
Hui Zhao ◽  
Min Chen ◽  
Min Hu
Keyword(s):  
Thermal Stability ◽  
Benzoic Acid ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Crystalline Material ◽  
Tripodal Ligand ◽  
Secondary Building Units ◽  
Metal Organic ◽  
Organic Framework

Combination of a non-planar tripodal ligand 3,4-bi(4-carboxyphenyl)-benzoic acid (H3L) and Zn5O4-cluster secondary building units affords a highly connected three-dimensional metal–organic framework, {[Zn5(μ3-OH)3(μ2-OH)L2(H2O)2](H2O)2}n (1), which exhibits an unusual (3,4,9)-connected (42.5)(3.43.52)(32.45.511.613.73.82) topological net. The thermal stability and solid luminescence of the crystalline material have also been investigated.

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.

Accurate tuning of rare earth metal–organic frameworks with unprecedented topology for white-light emission

2020 ◽  
Vol 8 (4) ◽  
pp. 1374-1379 ◽  
Author(s):  
Yutong Wang ◽  
Kai Zhang ◽  
Xiaokang Wang ◽  
Xuelian Xin ◽  
Xiurong Zhang ◽  
...  
Keyword(s):  
White Light ◽  
Light Emission ◽  
Metal Organic Frameworks ◽  
Three Dimensional ◽  
Earth Metal ◽  
White Light Emission ◽  
One Dimensional ◽  
1D Chain ◽  
Secondary Building Units ◽  
Metal Organic

An unprecedented three-dimensional (3D) (3,4,5)-czkf topological framework (UPC-38) with one-dimensional (1D) chain secondary building units exhibits strong white light emission.

Highly Connected Three-Dimensional Metal−Organic Frameworks Based on Polynuclear Secondary Building Units

2010 ◽  
Vol 10 (8) ◽  
pp. 3675-3684 ◽  
Author(s):  
Zhi Su ◽  
Shui-Sheng Chen ◽  
Jian Fan ◽  
Man-Sheng Chen ◽  
Yue Zhao ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Three Dimensional ◽  
Secondary Building Units ◽  
Metal Organic

scholarly journals Luminescent, sorptive and antibacterial potential of bismuth-organic framework

2021 ◽  
Vol 35 (1) ◽  
pp. 119-128
Author(s):  
S. Iram ◽  
T. Khurshid ◽  
S. Latif ◽  
M. Imran ◽  
F. Kanwal ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Aqueous Media ◽  
Three Dimensional ◽  
Batch Adsorption ◽  
X Ray Diffraction ◽  
Bet Analysis ◽  
Metal Organic ◽  
Ft Ir ◽  
Organic Framework

Metal organic frameworks are formed by the three-dimensional linkage of metal cores and organic linkers. In this work, bismuth-based metal organic framework (Bi-MOF) has been synthesized by using 5-hydroxyisophthalic acid (H2HIA) as linker via hydrothermal method. The said MOF was structurally characterized by UV/Vis, Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), 1H NMR, energy dispersive spectroscopy (EDS), thermogravimetric analysis (TGA) and X-ray diffraction technique. This MOF showed highly porous structure with surface area 1096 m2/g as determined by BET analysis. A model batch adsorption experiment was performed to evaluate the efficiency of methylene blue (MB) dye removal from aqueous media. It was found that monolayer adsorption capacity calculated from the Langmuir isotherm was 0.6240 mg/g. Bi-MOF was also screened for its antibacterial and luminescent behavior.                     KEY WORDS: Bismuth, Metal-organic Frameworks, Luminescence, Sorption   Bull. Chem. Soc. Ethiop. 2021, 35(1), 119-128. DOI: https://dx.doi.org/10.4314/bcse.v35i1.10

Asymmetric seven-/eight-step spin-crossover in a three-dimensional Hofmann-type metal–organic framework

2020 ◽  
Vol 7 (8) ◽  
pp. 1685-1690 ◽  
Author(s):  
Yuan-Yuan Peng ◽  
Si-Guo Wu ◽  
Yan-Cong Chen ◽  
Wei Liu ◽  
Guo-Zhang Huang ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Crossover Behavior ◽  
Metal Organic ◽  
First Time ◽  
Organic Framework

An unprecedented hysteretic seven-/eight-step spin-crossover behavior is revealed. Most importantly, a molecular alloy based on a Hofmann-type framework is used as a strategy to explore multi-step spin-crossover materials for the first time.

A Zn(ii) metal–organic framework with dinuclear [Zn2(N-oxide)2] secondary building units

2019 ◽  
Vol 48 (19) ◽  
pp. 6314-6318 ◽  
Author(s):  
Rika Ochi ◽  
Shin-ichiro Noro ◽  
Kazuya Kubo ◽  
Takayoshi Nakamura
Keyword(s):  
Metal Organic Framework ◽  
Three Dimensional ◽  
Pyridinedicarboxylic Acid ◽  
Secondary Building Units ◽  
Metal Organic ◽  
Organic Framework

A three-dimensional metal–organic framework with unprecedented [Zn2(N-oxide)2] secondary building units was synthesized using 3,5-pyridinedicarboxylic acid N-oxide.

Sign in / Sign up

Export Citation Format

Share Document