scholarly journals A 3D Cu-Phosphonate Metal-Organic Framework with Cu-Coordination-Enhanced Electrical Conductivity

2021 ◽  
Author(s):  
Craig A. Peeples ◽  
Ahmet Çetinkaya ◽  
Franz-Josef Schmitt ◽  
Patrik Tholen ◽  
Yunus Zorlu ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Metal Organic Framework ◽  
Electrical Conductance ◽  
Bet Surface Area ◽  
Building Unit ◽  
Trigonal Bipyramidal ◽  
Square Planar ◽  
Metal Organic ◽  
Distorted Trigonal Bipyramidal ◽  
Organic Framework

Herein, we report on the synthesis and electronic properties of the phosphonate metal-organic framework (MOF) Cu<sub>3</sub>(H<sub>5</sub>-MTPPA)<sub>2</sub> (H<sub>8</sub>-MTPPA = methane tetra-<i>p</i>-phenylphosphonic acid). This MOF, termed TUB1, has a unique one-dimensional inorganic building unit composed of square planar and distorted trigonal bipyramidal copper atoms, and a calculated BET surface area of 766.2 m<sup>2</sup>/g. The formation of TUB1 reduces the band gap of the linker from 4.2 eV to 2.4 eV. DFT calculations reveal two spin-dependent gaps of 2.60 eV and 0.48 eV for the alpha and beta spins, respectively, and that the lowest unoccupied crystal orbital<b> </b>for both gaps predominantly resides on the square planar copper atoms. Single-crystal conductivity measurements on TUB1 crystals yield an average electrical conductance of 53.2 ± 29.5 S/m. Although the H<sub>8</sub>-MTPPA linker blocks the extended conjugation in TUB1, we show that the presence of the square planar copper atoms in the inorganic building unit promotes the electrical conductivity.

scholarly journals A 3D Cu-Phosphonate Metal-Organic Framework with Cu-Coordination-Enhanced Electrical Conductivity

2021 ◽  
Author(s):  
Craig A. Peeples ◽  
Ahmet Çetinkaya ◽  
Franz-Josef Schmitt ◽  
Patrik Tholen ◽  
Yunus Zorlu ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Metal Organic Framework ◽  
Electrical Conductance ◽  
Bet Surface Area ◽  
Building Unit ◽  
Trigonal Bipyramidal ◽  
Square Planar ◽  
Metal Organic ◽  
Distorted Trigonal Bipyramidal ◽  
Organic Framework

Herein, we report on the synthesis and electronic properties of the phosphonate metal-organic framework (MOF) Cu<sub>3</sub>(H<sub>5</sub>-MTPPA)<sub>2</sub> (H<sub>8</sub>-MTPPA = methane tetra-<i>p</i>-phenylphosphonic acid). This MOF, termed TUB1, has a unique one-dimensional inorganic building unit composed of square planar and distorted trigonal bipyramidal copper atoms, and a calculated BET surface area of 766.2 m<sup>2</sup>/g. The formation of TUB1 reduces the band gap of the linker from 4.2 eV to 2.4 eV. DFT calculations reveal two spin-dependent gaps of 2.60 eV and 0.48 eV for the alpha and beta spins, respectively, and that the lowest unoccupied crystal orbital<b> </b>for both gaps predominantly resides on the square planar copper atoms. Single-crystal conductivity measurements on TUB1 crystals yield an average electrical conductance of 53.2 ± 29.5 S/m. Although the H<sub>8</sub>-MTPPA linker blocks the extended conjugation in TUB1, we show that the presence of the square planar copper atoms in the inorganic building unit promotes the electrical conductivity.

scholarly journals Coordination-Induced Band Gaps in MOFs

2021 ◽  
Author(s):  
Craig A. Peeples ◽  
Ahmet Çetinkaya ◽  
Franz-Josef Schmitt ◽  
Patrik Tholen ◽  
Yunus Zorlu ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Three Dimensional ◽  
Band Gaps ◽  
Bet Surface Area ◽  
Trigonal Bipyramidal ◽  
Tauc Plot ◽  
Square Planar ◽  
Metal Organic ◽  
Direct Band ◽  
Distorted Trigonal Bipyramidal

Herein, we report on the synthesis of a microporous, three-dimensional phosphonate metal-organic framework (MOF) of the composition Cu3(H5-MTPPA)2·2 NMP (H8-MTPPA = methane tetra-p-phenylphosphonic acid and NMP = N-methyl-2-pyrrolidone). This MOF, termed TUB1, has a unique one-dimensional inorganic building unit composed of square planar and distorted trigonal bipyramidal copper atoms. It possesses a (calculated) BET surface area of 766.2 m2/g after removal of the solvents from the voids. The Tauc plot for TUB1 yields indirect and direct band gaps of 2.4 eV and 2.7 eV, respectively. DFT calculations reveal the existence of two spin-dependent gaps of 2.60 eV and 0.48 eV for the alpha and beta spins, respectively, with the lowest unoccupied crystal orbital for both gaps predominantly residing on the square planar copper atoms. The projected density of states suggests that the presence of the square planar copper atoms reduces the overall band gap of TUB1, as the beta-gap for the trigonal bipyramidal copper atoms is 3.72 eV.

Synthesis and Structure of a Clathrated Two-Dimensional Metal-Organic Framework: [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2·H2O (L = Bis(1-pyrazinylethylidene)hydrazine)

2008 ◽  
Vol 73 (1) ◽  
pp. 24-31
Author(s):  
Dayu Wu ◽  
Genhua Wu ◽  
Wei Huang ◽  
Zhuqing Wang
Keyword(s):  
Metal Organic Framework ◽  
Channel Structure ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Square Planar ◽  
Metal Organic ◽  
Aqueous Meoh ◽  
Organic Framework

The compound [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2 was obtained by the reaction of Cd(ClO4)2, bis(1-pyrazinylethylidene)hydrazine (L) and 4,4'-bipyridine in aqueous MeOH. Single-crystal X-ray diffraction has revealed its two-dimensional metal-organic framework. The 2-D layers superpose on each other, giving a channel structure. The square planar grids consist of two pairs of shared edges with Cd(II) ion and a 4,4'-bipyridine molecule each vertex and side, respectively. The square cavity has a dimension of 11.817 × 11.781 Å. Two guest molecules of bis(1-pyrazinylethylidene)hydrazine are clathrated in every hydrophobic host cavity, being further stabilized by π-π stacking and hydrogen bonding. The results suggest that the hydrazine molecules present in the network serve as structure-directing templates in the formation of crystal structures.

Preferential adsorption of ethane over ethylene on a Zr-based metal-organic framework: impacts of C-H···N hydrogen bonding

2021 ◽  
Author(s):  
Yaping Zhang ◽  
Daofei Lv ◽  
Jiayu Chen ◽  
Zewei Liu ◽  
Chongxiong Duan ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Surface Area ◽  
Energy Efficient ◽  
Metal Organic Framework ◽  
Bet Surface Area ◽  
Preferential Adsorption ◽  
Metal Organic ◽  
Organic Framework

The separation of ethylene/ethane mixture using energy-efficient technologies is important but challenging. Here, we prepared a Zr-based metal-organic framework (MOF-545) possessing high Brunauer-Emmett-Teller (BET) surface area of 2265.4 m2/g, and...

The Electrochemical Reduction of a Flexible Mn(II) Salen-Based Metal-Organic Framework

2021 ◽  
Author(s):  
Marcello B Solomon ◽  
Carol Hua ◽  
Bun Chan ◽  
Tamara L Church ◽  
Seth M Cohen ◽  
...  
Keyword(s):  
Electrochemical Reduction ◽  
Surface Area ◽  
Metal Organic Framework ◽  
Experimental Studies ◽  
Bet Surface Area ◽  
Salen Complex ◽  
Computational Calculations ◽  
Metal Organic ◽  
Organic Framework

A new metal-organic framework (MOF) containing a Mn(II) salen complex (BET surface area = 967±6 m2 g−1) undergoes a reversible crystalline-to-amorphous transformation. Experimental studies and computational calculations show that the...

scholarly journals Switchable electrical conductivity in a three-dimensional metal–organic framework via reversible ligand n-doping

2020 ◽  
Vol 11 (5) ◽  
pp. 1342-1346 ◽  
Author(s):  
Hanna C. Wentz ◽  
Grigorii Skorupskii ◽  
Ana B. Bonfim ◽  
Jenna L. Mancuso ◽  
Christopher H. Hendon ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Redox Active Ligands ◽  
Redox Active ◽  
N Doping ◽  
Metal Organic ◽  
Organic Framework

Redox-active ligands are used to reversibly tune electrical conductivity in a porous 3D metal–organic framework (MOF).

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