scholarly journals Microwave-Assisted Synthesis, Characterization and Modeling of CPO-27-Mg Metal-Organic Framework for Drug Delivery

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 426
Author(s):  
Anton I. Kudelin ◽  
Konstantinos Papathanasiou ◽  
Vera Isaeva ◽  
Juergen Caro ◽  
Tapio Salmi ◽  
...  
Keyword(s):  
Density Functional ◽  
Metal Organic Framework ◽  
Drug Loading ◽  
Microwave Assisted Synthesis ◽  
Functional Theory ◽  
Microwave Assisted ◽  
The Density Functional Theory ◽  
Metal Organic ◽  
High Drug Loading ◽  
Organic Framework

The coordination polymer CPO-27-Mg was rapidly synthesized under microwave irradiation. This material exhibits a sufficiently high drug loading towards aspirin (~8% wt.) and paracetamol (~14% wt.). The binding of these two molecules with the inner surface of the metal-organic framework was studied employing the Gaussian and Plane Wave approach of the Density Functional Theory. The structure of CPO-27-Mg persists after the adsorption of aspirin or paracetamol and their desorption energies, being quite high, decrease under solvent conditions.

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide over the metal–organic framework NU-1000: a density functional theory study

2020 ◽  
Vol 22 (24) ◽  
pp. 13622-13628 ◽  
Author(s):  
Veerachart Paluka ◽  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic ◽  
Dehydrogenation Of Ethanol ◽  
Organic Framework

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide (N2O) on Fe-supported MOF NU-1000 investigated by means of density functional calculations.

Theoretical Study on the Sensing Mechanism of Luminescent Metal-Organic Framework [Zn(3-tzba)(2,2′-bipy)(H2O)] · 3H2O for Formaldehyde Detection

2020 ◽  
Vol 17 (7) ◽  
pp. 2890-2896
Author(s):  
Yanhong Dong ◽  
Ning-Ning Wei ◽  
Liguo Gao ◽  
Juanyuan Hao ◽  
Dan Vasilescu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Internal Conversion ◽  
Rate Coefficient ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Metal Organic ◽  
Luminescent Mechanism ◽  
Organic Framework ◽  
Hydrogen Bonded

The sensing mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] -3H2O for formaldehyde detection was explored by using density functional theory and time-dependent density functional theory methods. Our investigation found that luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] • 3H2O is able to interact with formaldehyde through hydrogen bonding to the framework. The luminescent mechanism of the hydrogen-bonded complex is photo-induced electron transfer; while the luminescent mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O is ligand-to-ligand charge transfer. The intermolecu-lar hydrogen bond was found to be stronger in the excited state than that in the ground state by analyzing the geometry nuclear magnetic resonance, binding energy and infrared spectrum in different electronic states. Calculated fluorescence radiative rate coefficient and internal conversion rate coefficient qualitatively indicated a reduced radiative process and an enhanced internal conversion process of the hydrogen-bonded complex. The hydrogen-bonded complex exhibits luminescence weakening or even quenching due to the enhancement of the intermolecular hydrogen bond in the excited state compare with luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O. The variable luminescence demonstrated the potential of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O as luminescent sensor for formaldehyde detection.

Gas–liquid segmented flow microwave-assisted synthesis of MOF-74(Ni) under moderate pressures

CrystEngComm ◽  
2015 ◽  
Vol 17 (29) ◽  
pp. 5502-5510 ◽  
Author(s):  
Gustavo H. Albuquerque ◽  
Robert C. Fitzmorris ◽  
Majid Ahmadi ◽  
Nick Wannenmacher ◽  
Praveen K. Thallapally ◽  
...  
Keyword(s):  
Continuous Flow ◽  
Metal Organic Framework ◽  
Microwave Assisted Synthesis ◽  
Segmented Flow ◽  
Microwave Assisted ◽  
Metal Organic ◽  
Flow Through ◽  
Organic Framework

A representation of the continuous flow microwave-assisted synthesis of the metal organic framework, MOF-74(Ni). Precursor solutions flow through a microwave nucleation zone leading to the formation of MOF-74(Ni).

scholarly journals Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory

2016 ◽  
Vol 29 (6) ◽  
pp. 2521-2528 ◽  
Author(s):  
Dalar Nazarian ◽  
Jeffrey S. Camp ◽  
Yongchul G. Chung ◽  
Randall Q. Snurr ◽  
David S. Sholl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

Efficient microwave assisted synthesis of metal–organic framework UiO-66: optimization and scale up

2015 ◽  
Vol 44 (31) ◽  
pp. 14019-14026 ◽  
Author(s):  
Marco Taddei ◽  
Phuong V. Dau ◽  
Seth M. Cohen ◽  
Marco Ranocchiari ◽  
Jeroen A. van Bokhoven ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Scale Up ◽  
Microwave Assisted Synthesis ◽  
Microwave Assisted ◽  
Metal Organic ◽  
Quantitative Indicators ◽  
Organic Framework

The microwave assisted synthesis of UiO-66 was optimized and scaled up to multigram production, evaluating the efficiency of the process by means of four quantitative indicators.

scholarly journals Microwave-Assisted Synthesis of the Flexible Iron-Based MIL-88B Metal-Organic Framework for Advanced Energetic Systems

2021 ◽  
Author(s):  
Mahmoud Y. Zorainy ◽  
Serge Kaliaguine ◽  
Mohamed Gobara ◽  
Sherif Elbasuney ◽  
Daria C. Boffito
Keyword(s):  
Metal Organic Framework ◽  
Catalytic Efficiency ◽  
Decomposition Temperature ◽  
Microwave Assisted Synthesis ◽  
Microwave Assisted ◽  
Metal Organic ◽  
Iron Based ◽  
Decomposition Enthalpy ◽  
Energetic Systems ◽  
Organic Framework

Abstract The 3D metal-organic framework (MOF), MIL-88B, built from the trivalent metal ions and the ditopic 1,4-Benzene dicarboxylic acid linker (H2BDC), distinguishes itself from the other MOFs for its flexibility and high thermal stability. MIL-88B was synthesized by a rapid microwave-assisted solvothermal method at high power (850 W). The iron-based MIL-88B [Fe3.O.Cl.(O2C-C6H4 -CO2)3] exposed oxygen and iron content of 29% and 24%, respectively, which offers unique properties as an oxygen-rich catalyst for energetic systems. Upon dispersion in an organic solvent and integration into ammonium perchlorate (AP) (the universal oxidizer for energetic systems), the dispersion of the MOF particles into the AP energetic matrix was uniform (investigated via elemental mapping using an EDX detector). Therefore, MIL-88B(Fe) could probe AP decomposition with the exclusive formation of mono-dispersed Fe2O3 nanocatalyst during the AP decomposition. The evolved nanocatalyst can offer superior combustion characteristics. XRD pattern for the MIL-88B(Fe) framework TGA residuals confirmed the formation of α-Fe2O3 nanocatalyst as a final product. The catalytic efficiency of MIL-88B(Fe) on AP thermal behavior was assessed via DSC and TGA. AP solely demonstrated a decomposition enthalpy of 733 J g-1 , while AP/MIL-88B(Fe) showed a 66% higher decomposition enthalpy of 1218 J g-1 ; the main exothermic decomposition temperature was decreased by 71 °C. Besides, MIL-88B(Fe) resulted in a decrease in AP decomposition activation energy by 23% and 25% using Kissinger and Kissinger–Akahira–Sunose (KAS) models, respectively.

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