DFT Study of the 1-Octene Metathesis Reaction Mechanism with WCl6/C Catalytic System

2008 ◽  
Vol 112 (20) ◽  
pp. 4636-4643 ◽  
Author(s):  
Dilek Yüksel ◽  
Bülent Düz ◽  
Fatma Sevin
Keyword(s):  
Reaction Mechanism ◽  
Catalytic System ◽  
Dft Study ◽  
Metathesis Reaction

scholarly journals Mini-Review on the Synthesis of Furfural and Levulinic Acid from Lignocellulosic Biomass

Processes ◽  
2021 ◽  
Vol 9 (7) ◽  
pp. 1234
Author(s):  
Zhiwei Jiang ◽  
Di Hu ◽  
Zhiyue Zhao ◽  
Zixiao Yi ◽  
Zuo Chen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Lignocellulosic Biomass ◽  
Catalytic System ◽  
Levulinic Acid ◽  
Value Added ◽  
Environmental Issues ◽  
Alternative Route ◽  
Catalytic Systems ◽  
Renewable Biomass ◽  
Platform Chemicals

Efficient conversion of renewable biomass into value-added chemicals and biofuels is regarded as an alternative route to reduce our high dependence on fossil resources and the associated environmental issues. In this context, biomass-based furfural and levulinic acid (LA) platform chemicals are frequently utilized to synthesize various valuable chemicals and biofuels. In this review, the reaction mechanism and catalytic system developed for the generation of furfural and levulinic acid are summarized and compared. Special efforts are focused on the different catalytic systems for the synthesis of furfural and levulinic acid. The corresponding challenges and outlooks are also observed.

scholarly journals Ring-Opening Copolymerization of Cyclohexene Oxide and Cyclic Anhydrides Catalyzed by Bimetallic Scorpionate Zinc Catalysts

Polymers ◽  
2021 ◽  
Vol 13 (10) ◽  
pp. 1651
Author(s):  
Felipe de la Cruz-Martínez ◽  
Marc Martínez de Sarasa Buchaca ◽  
Almudena del Campo-Balguerías ◽  
Juan Fernández-Baeza ◽  
Luis F. Sánchez-Barba ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Catalytic System ◽  
Phthalic Anhydride ◽  
Ring Opening ◽  
High Selectivity ◽  
Zinc Complexes ◽  
Cyclohexene Oxide ◽  
Reaction Conditions ◽  
Cyclic Anhydrides

The catalytic activity and high selectivity reported by bimetallic heteroscorpionate acetate zinc complexes in ring-opening copolymerization (ROCOP) reactions involving CO2 as substrate encouraged us to expand their use as catalysts for ROCOP of cyclohexene oxide (CHO) and cyclic anhydrides. Among the catalysts tested for the ROCOP of CHO and phthalic anhydride at different reaction conditions, the most active catalytic system was the combination of complex 3 with bis(triphenylphosphine)iminium as cocatalyst in toluene at 80 °C. Once the optimal catalytic system was determined, the scope in terms of other cyclic anhydrides was broadened. The catalytic system was capable of copolymerizing selectively and efficiently CHO with phthalic, maleic, succinic and naphthalic anhydrides to afford the corresponding polyester materials. The polyesters obtained were characterized by spectroscopic, spectrometric, and calorimetric techniques. Finally, the reaction mechanism of the catalytic system was proposed based on stoichiometric reactions.

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

2000 ◽  
Vol 19 (18) ◽  
pp. 3516-3526 ◽  
Author(s):  
Jorge J. Carbó ◽  
Carles Bo ◽  
Josep M. Poblet ◽  
Josep M. Moretó
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Allyl Halides

DFT Study of deNOxReactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites

2009 ◽  
Vol 113 (24) ◽  
pp. 6730-6739 ◽  
Author(s):  
Chun-Yi Sung ◽  
Randall Q. Snurr ◽  
Linda J. Broadbelt
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Dft Study

DFT study of VOC pollutants catalyzed by optimal MoxOy: exploration of reaction mechanism of CH3R (R=CHO, CH2OH) + MoO2

2020 ◽  
Vol 139 (8) ◽  
Author(s):  
Xiaozhen Gao ◽  
Yu Pang ◽  
Jing Yang ◽  
Xiaochun Yang ◽  
Yulong Shen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Study
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