Redox-Neutral α-Arylation of Alkyl Nitriles with Aryl Sulfoxides: A Rapid Electrophilic Rearrangement.

A facile α-arylation of nitriles has been developed by simply introducing TfO and DABCO to the mixture of nitriles and aryl sulfoxides. The transformation consists of two sequential steps: (i) TfO-initiated electrophilic assembly and and (ii) DABCO-triggered rearrangement. Each step can be tuned independently by changing the temperature and/or base.

Theoretical evidence of charge transfer interaction between SO₂ and deep eutectic solvents formed by choline chloride and glycerol.

The nature of the interaction between deep eutectic solvents (DESs), formed by ChCl and glycerol, and SO2 has been systematically investigated using the M06-2X density functional combined with cluster models. Block-localized wave function energy decomposition (BLW-ED) analysis shows that the interaction between SO2 and DESs is dominated by a charge transfer interaction. After this interaction, the SO2 molecule becomes negatively charged, whereas the ChCl-glycerol molecule is positively charged, which is the result of Lewis acid-base interaction.

A DFT study of the extractive desulfurization mechanism by [BMIM](+)[AlCl4](-) ionic liquid.

In this work, the interaction nature between [BMIM](+)[AlCl4](-) ionic liquid (IL) and aromatic sulfur compounds (thiophene, benzothiophene, and dibenzothiophene) has been studied by means of density functional theory (M06-2X functional) combined with an implicit solvation model. Although [BMIM](+)[AlCl4](-) is a metal-containing IL, its extractive desulfurization mechanism is different from other metal-containing ILs but similar to non-metal-containing ILs. Important reactions involved in extractive desulfurization (EDS) were systematically studied.

Theoretical investigation of the interaction between aromatic sulfur compounds and [BMIM](+)[FeCl4](-) ionic liquid in desulfurization: A novel charge transfer mechanism.

In this work, interaction nature between a group of aromatic sulfur compounds and [BMIM](+)[FeCl4](-) have been investigated by density functional theory (DFT). A coordination structure is found to be critical to the mechanism of extractive desulfurization. Interaction energy and extractive selectivity follow the order: thiophene (TH) View Article and Find Full Text PDF

A new asymmetric diamide from the seed cake of Jatropha curcas L.

A new asymmetric diamide (E)-N-(3-acetamidopropyl)-cinnamamide named curcamide (1) has been isolated from the ethanol extract of the seed cake of Jatropha curcas L. along with 7 known compounds identified as isoamericanin (2), isoprincepin (3), caffeoylaldehyde (4), isoferulaldehyde (5), glycerol monooleate (6), syringaldehyde (7), and β-ethyl-d-glucopyranoside (8). The synthesis and antibacterial activity of the new compound have been also studied.