Insight into the activity of efficient acid–base bifunctional catalysts for the coupling reaction of CO₂

Abstract

2015): Insight into the activity of efficient acid-base bifunctional catalysts for the coupling reaction of CO 2 ,The fixation of carbon dioxide with epoxide catalysed by a series of carboxylic acidic functionalised ionic liquids (ILs) catalysts is investigated by density functional theory method. Except for the catalysts reported by the experiment, the catalytic activity of a new designed catalyst (4c see Scheme 1) is also explored. These ILs are categorised into four groups according to the different cation structures and number of functional groups. The effects of different chain length, anion, and cation structure on the catalytic activity are explored. The elongation of alkyl chain length in cation will increase the product yield, while increasing the chain bulk has almost negligible effect on the enhancement of catalytic activity. Utilisation of imidazole group as the cation is better than pyridine group. And the cation with two functional groups will have a better catalytic activity than that with one functional group.

The Application of Quantitative Structure–Property Relationship Modeling and Exploratory Analysis to Screen Catalysts for the Synthesis of Oleochemical Carbonates from CO2 and Bio‐Based Epoxides

“…Furthermore, the predicted activity of HEA16Br was found to be higher than that of ethyl-hexadecyl-dimethylammonium bromide. These two compounds differ only in the presence of a hydroxyl substituent at the end of the ethyl chain and, therefore, it is concluded that the QSPR model was able to identify the advantages of a bifunctional catalyst, similar to that reported by several studies (Anthofer et al, 2015;Büttner et al, 2015a, b;Wang et al, 2015).…”

Acidic Ionic Liquids

“…In this case, catalysis mechanism of 1-(2carboxyethyl)pyridinium-4-carboxylic acid bromide was explored using density functional theory techniques. 388…”

“…The fixation of carbon dioxide with epoxides catalyzed by a carboxylic acid functionalized IL catalyst has also been investigated using computational methods. In this case, catalysis mechanism of 1-(2-carboxyethyl)­pyridinium-4-carboxylic acid bromide was explored using density functional theory techniques …”

Theoretical Insights Into the Depolymerization Mechanism of Lignin to Methyl p-hydroxycinnamate by [Bmim][FeCl4] Ionic Liquid

“…Further, we investigated the reaction mechanism of the cleavage of β-O-4 bond in GG to guaiacol by -SO 3 H functionalized ILs (Zhang et al, 2019). Given the versatility of IL catalysts (He et al, 2015; Wang et al, 2015; Meng et al, 2017; Qian et al, 2018; Zhang et al, 2018) and our keen interest in the research of biomass (Cai et al, 2015; Suresh et al, 2017), an elegant approach for catalytic transform of lignin to structurally defined aromatic esters is put forward here. According to Otera (1993) and Hoydonckx et al (2004), the lignin model compound, phenyl p-hydroxycinnamate ( PPC ), was used to produce MPC by cleavage of the γ-O ester linkage using MBIL [Bmim][FeCl 4 ] as catalyst (Scheme 2).…”