Structures and mechanisms of CO2 cycloaddition with styrene oxide on bimetallic M–Cu–BTC MOFs (M = Mg, Ca, Al, and Ga): a DFT study

2021 ◽  
Author(s):  
Jakkapan Sirijaraensre
Keyword(s):  
Styrene Oxide ◽  
Cyclic Carbonate ◽  
Dft Study

The Al–Cu–BTC catalyst having the strongest interaction with the SO molecule is the most promising catalyst for the conversion of CO2 to cyclic carbonate.

Synthesis of amino-phenolate manganese complexes and their catalytic activity in carbon dioxide activation and oxidation reactions

2020 ◽  
pp. 1-7
Author(s):  
Ali I. Elkurtehi ◽  
Francesca M. Kerton
Keyword(s):  
Carbon Dioxide ◽  
Variable Temperature ◽  
Styrene Oxide ◽  
Aerobic Oxidation ◽  
Kinetic Studies ◽  
Cyclic Carbonate ◽  
Oxidation Reactions ◽  
Co Catalyst ◽  
Carbonate Formation ◽  
Solvent Free Conditions

Two manganese(III) compounds were studied as catalysts for the reaction of carbon dioxide with propylene oxide, styrene oxide, and cyclohexene oxide, and formed cyclic carbonate products selectively under solvent free conditions in the presence of an ionic co-catalyst such as TBAB or PPNCl. Variable temperature kinetic studies allowed the activation energy for propylene carbonate formation to be determined (64 kJ mol−1). The catalysts showed good stability in these reactions and overall turnover numbers (TON) of up to 6000 were observed. The complexes showed low activity for the aerobic oxidation of 4-methyoxybenzylalcohol to the corresponding aldehyde, achieving up to 40% conversion in 72 h. However, near quantitative conversion of 1,2-diphenyl-2-methoxyethanol to provide up to 90% yield of benzaldehyde could be achieved over the course of 5 days. Both complexes showed similar reactivity in the two catalytic processes, and this is likely due to the weakly coordinating nature of the pendant donor within the tetradentate ligand.

scholarly journals Review on Carbon Dioxide Utilization for Cycloaddition of Epoxides by Ionic Liquid-Modified Hybrid Catalysts: Effect of Influential Parameters and Mechanisms Insight

Catalysts ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 4
Author(s):  
Jimmy Nelson Appaturi ◽  
Rajabathar. Jothi Ramalingam ◽  
Muthu Kumaran Gnanamani ◽  
Govindasami Periyasami ◽  
Prabhakarn Arunachalam ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Ionic Liquid ◽  
Styrene Oxide ◽  
Research Work ◽  
Product Formation ◽  
Cyclic Carbonate ◽  
Process Conditions ◽  
Carbonate Formation ◽  
Carbon Dioxide Utilization

The storage, utilization, and control of the greenhouse (CO2) gas is a topic of interest for researchers in academia and society. The present review article is dedicating to cover the overall role of ionic liquid-modified hybrid materials in cycloaddition reactions. Special emphasis is on the synthesis of various cyclic carbonate using ionic liquid-based modified catalysts. Catalytic activity studies have discussed with respect to process conditions and their effects on conversion and product selectivity for the reaction of cycloaddition of CO2 with styrene oxide. The reaction temperature and the partial pressure of CO2 have found to play a key role in cyclic carbonate formation. The role of other influential parameter (solvent effect) is also discussed for the conversion of cyclic/aromatic oxides to polycarbonate production. Our own research work that deals with ionic liquid-based halide-modified mesoporous catalyst (MCM-41 type) derived from rice husk waste has also been discussed. Finally, the role of carbon dioxide activation and ring-opening mechanisms involved in the cyclic carbonate product formation from CO2 have been discussed.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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