Synthesis of Ferrocenyl-Substituted Heterocycles: The Beneficial Effect of the Microwave Irradiation

The synthesis of ferrocenyl-substituted thiophenes, furans, pyrroles, pyrimidine and pyrazole has been studied. 2-Ferrocenylpyrroles were prepared from ferrocenyl ketoximes and acetylene in DMSO - KOH mixture whereas 3-chloro-3-ferrocenylacrylaldehydes and thioglycolic or glycolic acids were the starting materials for the synthesis of the thiophene and furan derivatives. The yields were significantly enhanced when the reactions were carried out in a microwave oven. The lower stability of 2-ferrocenylfuran in comparison with 2-ferrocenylthiophene is discussed on the basis of semiempirical quantum chemistry calculations.

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Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

Journal of Materials Chemistry C ◽

10.1039/d1tc00002k ◽

2021 ◽

Vol 9 (9) ◽

pp. 3324-3333 ◽

Cited By ~ 1

Author(s):

Ke Zhao ◽

Ömer H. Omar ◽

Tahereh Nematiaram ◽

Daniele Padula ◽

Alessandro Troisi

Keyword(s):

Virtual Screening ◽

Quantum Chemistry ◽

High Throughput ◽

Delayed Fluorescence ◽

Thermally Activated Delayed Fluorescence ◽

Thermally Activated ◽

Quantum Chemistry Calculations ◽

Donor Acceptor ◽

Molecular Semiconductors ◽

High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

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Towards High Efficacy of Pd-Au/C Catalyst for Tetrachloromethane Hydrodechlorination

Chemistry ◽

10.3390/chemistry3010025 ◽

2021 ◽

Vol 3 (1) ◽

pp. 338-359

Author(s):

Magdalena Bonarowska ◽

Zbigniew Kaszkur ◽

Krzysztof Matus ◽

Alicja Drelinkiewicz ◽

Tomasz Szumełda ◽

...

Keyword(s):

Microwave Irradiation ◽

Gas Phase ◽

Thermal Activation ◽

Supported Catalysts ◽

Carbon Support ◽

Thermal Reduction ◽

Microwave Oven ◽

Optimal Conditions ◽

Catalyst Activation ◽

Critical Part

We present an efficient strategy for synthesising the PdAu catalysts with a homogeneous PdAu alloy phase for environmentally important hydrodechlorination of tetrachloromethane in the gas phase. The synthesis of carbon-supported catalysts involved two major steps: (i) incorporation of palladium and gold nanoparticles into carbon support and (ii) activation of the catalysts. The critical part of this work was to find the optimal conditions for both steps. Thus, the incorporation of the nanoparticles was carried out in two ways, by impregnation and direct redox reaction method using acetone solutions of metal precursor salts. The activation was performed either by a conventional thermal reduction in hydrogen or flash irradiation in a microwave oven. The homogeneity and structure of the PdAu alloy were found to depend on the catalyst activation method critically. In all cases, we observed better homogeneity for catalysts that were subject to microwave irradiation. Moreover, the flash microwave irradiation of prepared catalysts provided catalysts of better stability and selectivity towards the desired products (hydrocarbons) in the hydrodechlorination of tetrachloromethane as compared to the catalyst obtained by conventional thermal activation in hydrogen.

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Adsorption and Desorption Mechanisms of Rare Earth Elements (REEs) by Layered Double Hydroxide (LDH) Modified with Chelating Agents

Applied Sciences ◽

10.3390/app9224805 ◽

2019 ◽

Vol 9 (22) ◽

pp. 4805 ◽

Cited By ~ 3

Author(s):

Shuang Zhang ◽

Naoki Kano ◽

Kenji Mishima ◽

Hirokazu Okawa

Keyword(s):

Rare Earth ◽

Quantum Chemistry ◽

Rare Earth Elements ◽

Adsorption Capacity ◽

Density Functional ◽

Stable State ◽

Experimental Result ◽

Adsorption And Desorption ◽

Adsorption Affinity ◽

Quantum Chemistry Calculations

In order to obtain the adsorption mechanism and adsorption structures of Rare Earth Elements (REEs) ions adsorbed onto layered double hydroxides (LDH), the adsorption performance of LDH and ethylenediaminetetraacetic acid (EDTA) intercalated LDH for REEs was investigated by batch experiments and regeneration studies. In addition to adsorption capacity, the partition coefficient (PC) was also evaluated to assess their true performance metrics. The adsorption capacity of LDH increases from 24.9 μg·g−1 to 145 μg·g−1 for Eu, and from 20.8 μg·g−1 to 124 μg·g−1 for La by intercalating EDTA in this work; and PC increases from 45.5 μg·g−1·uM−1 to 834 μg·g−1·uM−1 for Eu, and from 33.6 μg·g−1·μM−1 to 405 μg·g−1·μM−1 for La. Comparison of the data indicates that the adsorption affinity of EDTA-intercalated LDH is better than that of precursor LDH no matter whether the concept of adsorption capacity or that of the PC was used. The prepared adsorbent was characterized by XRD, SEM-EDS and FT-IR techniques. Moreover, quantum chemistry calculations were also performed using the GAUSSIAN09 program package. In this calculation, the molecular locally stable state structures were optimized by density functional theory (DFT). Both the quantum chemistry calculations and the experimental data showed that REEs ions adsorbed by EDTA-intercalated LDH are more stable than those adsorbed by precursor LDH. Furthermore, the calculation results of adsorption and desorption rates show that adsorption rates are larger for Eu(III) than for La(III), which agrees with the experimental result that Eu(III) has a higher adsorption ability under the same conditions. The LDHs synthesized in this work have a high affinity for removing REEs ions.

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