A theoretical elucidation: why does a SO3H-functionalized imidazolium-based ionic liquid catalyze the conversion of 5-hydroxymethylfurfural to levulinic acid?

2017 ◽  
Vol 41 (17) ◽  
pp. 8714-8720 ◽  
Author(s):  
Jingjing Li ◽  
Yaru Jing ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Ionic Liquid ◽  
Dft Calculations ◽  
Levulinic Acid ◽  
Clear Picture

DFT calculations show a clear picture of how a SO3H-functionalized imidazolium-based ionic liquid catalyzes the conversion of 5-HMF to LA.

Determination of reactive properties of 1-butyl-3-methylimidazolium taurate ionic liquid employing DFT calculations

2016 ◽  
Vol 222 ◽  
pp. 796-803 ◽  
Author(s):  
Stevan Armaković ◽  
Sanja J. Armaković ◽  
Milan Vraneš ◽  
Aleksandar Tot ◽  
Slobodan Gadžurić
Keyword(s):  
Ionic Liquid ◽  
Dft Calculations ◽  
Reactive Properties

scholarly journals Ionic Liquids as Bifunctional Cosolvents Enhanced CO2 Conversion Catalysed by NADH-Dependent Formate Dehydrogenase

Catalysts ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 304 ◽  
Author(s):  
Zhibo Zhang ◽  
Bao-hua Xu ◽  
Jianquan Luo ◽  
Nicolas Solms ◽  
Hongyan He ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Dft Calculations ◽  
Formic Acid ◽  
Formate Dehydrogenase ◽  
Enzymatic Reaction ◽  
Reaction System ◽  
Co2 Concentration ◽  
Co2 Conversion ◽  
Low Co2

Efficient CO2 conversion by formate dehydrogenase is limited by the low CO2 concentrations that can be reached in traditional buffers. The use of ionic liquids was proposed as a manner to increase CO2 concentration in the reaction system. It has been found, however, that the required cofactor (NADH) heavily degraded during the enzymatic reaction and that acidity was the main reason. Acidity, indeed, resulted in reduction of the conversion of CO2 into formic acid and contributed to overestimate the amount of formic acid produced when the progression of the reaction was followed by a decrease in NADH absorbance (method N). Stability of NADH and the mechanism of NADH degradation was investigated by UV, NMR and by DFT calculations. It was found that by selecting neutral–basic ionic liquids and by adjusting the concentration of the ionic liquid in the buffer, the concentration of NADH can be maintained in the reaction system with little loss. Conversion of CO2 to methanol in BmimBF4 (67.1%) was more than twice as compared with the conversion attained by the enzymatic reaction in phosphate buffer (24.3%).

Reductive amination of levulinic acid to N-substituted pyrrolidones over RuCl3 metal ion anchored in ionic liquid immobilized on graphene oxide

2020 ◽  
Vol 383 ◽  
pp. 206-214 ◽  
Author(s):  
Amol B. Raut ◽  
Vaishali S. Shende ◽  
Takehiko Sasaki ◽  
Bhalchandra M. Bhanage
Keyword(s):  
Ionic Liquid ◽  
Graphene Oxide ◽  
Metal Ion ◽  
Levulinic Acid ◽  
Reductive Amination

Catalytic Conversion of Oil Palm Fronds to Levulinic Acid in Ionic Liquid

2014 ◽  
Vol 625 ◽  
pp. 361-365 ◽  
Author(s):  
Nur Aainaa Syahirah Ramli ◽  
Nor Aishah Saidina Amin
Keyword(s):  
Ionic Liquid ◽  
Oil Palm ◽  
Levulinic Acid ◽  
Biomass Conversion ◽  
Catalyst Loading ◽  
Process Conditions ◽  
Acid Yield ◽  
Hy Zeolite ◽  
Oil Palm Fronds ◽  
Palm Fronds

Conversion of oil palm fronds (OPF) to levulinic acid (LA) over Fe/HY zeolite catalyst in BMIM[Br] ionic liquid has been investigated in this study. The optimization of OPF conversion reported 24.7% levulinic acid yield at 153 °C, 5.9 h, 0.96 g and 1.1 g of reaction temperature, reaction time, OPF loading and catalyst loading, respectively. The results indicated that BMIM[Br] could disrupt the covalent linkages in the OPF structures and dissolved the hollocellulose. This allowed the hollocellulose chains, accessible to the chemical transformation, to react and produce LA in presence of the Fe/HY catalyst. This study demonstrated that the combination of Fe/HY catalyst and BMIM[Br] has the potential to be applied for biomass conversion to LA under adequate process conditions.

One-pot depolymerization of cellulose into glucose and levulinic acid by heteropolyacid ionic liquid catalysis

RSC Advances ◽  
2012 ◽  
Vol 2 (24) ◽  
pp. 9058 ◽  
Author(s):  
Zhong Sun ◽  
Mingxing Cheng ◽  
Huacheng Li ◽  
Tian Shi ◽  
Mengjia Yuan ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Levulinic Acid ◽  
One Pot

The performance of 1,3-dipropyl-2-(2-propoxyphenyl)-4,5-diphenylimidazolium iodide based ionic liquid for biomass conversion into levulinic acid and formic acid

2020 ◽  
Vol 315 ◽  
pp. 123864 ◽  
Author(s):  
Megawati Zunita ◽  
Deana Wahyuningrum ◽  
Buchari ◽  
Bunbun Bundjali ◽  
I. Gede Wenten ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Formic Acid ◽  
Levulinic Acid ◽  
Biomass Conversion

Raman spectroscopy and DFT calculations of PEDOT:PSS in a dipolar field

2022 ◽  
Author(s):  
Stanislav Nešpůrek ◽  
Petr Kuberský ◽  
Radek Polanský ◽  
Miroslava Trchová ◽  
Jakub Šebera ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Ionic Liquid ◽  
Dft Calculations ◽  
Electrostatic Field ◽  
Conductive Polymer ◽  
Dipolar Field ◽  
Oxidation Level

The oxidation level of the conductive polymer PEDOT:PSS is influenced by an electrostatic field of ionic liquid.

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