Conformational Geometry Matters: The Case of the Low-Melting-Point Systems of Tetrabutylammonium Triflate with Fumaric or Maleic Acid.

For this article, the interaction of tetrabutylammonium trifluoromethanesulfonate (TBATFO) with either fumaric (FUM) or maleic (MAL) acid has been investigated. These acids are isomers and can be considered the trans and cis configurations of the same molecular geometry. When TBATFO is mixed with FUM, an eutectic point is obtained for a relative composition of 90-10 (molar ratio), with a melting point of ≈90 °C.

Adsorption of Choline Phenylalanilate on Polyaromatic Hydrocarbon-Shaped Graphene and Reaction Mechanism with CO: A Computational Study.

The interaction of ionic liquids (ILs) with carbon materials is of fundamental importance in several areas of materials science, physics, and chemistry. Their adsorption on pristine and N-doped graphene surfaces is discussed here on the basis of results of density functional theory calculations. The nature of adsorption was investigated for an amino acid (AA)-based IL consisting of the choline cation [Ch] and the l-phenylalanilate anion [Phe] that interacts with a sheet of N-doped graphene.

Reaction Mechanism of CO with Choline-Amino Acid Ionic Liquids: A Computational Study.

Carbon capture and sequestration are the major applied techniques for mitigating CO2 emission. The marked affinity of carbon dioxide to react with amino groups is well known, and the amine scrubbing process is the most widespread technology. Among various compounds and solutions containing amine groups, in biodegradability and biocompatibility perspectives, amino acid ionic liquids (AAILs) are a very promising class of materials having good CO2 absorption capacity.

Choline Hydrogen Dicarboxylate Ionic Liquids by X-ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations.

We explore the structure of two ionic liquids based on the choline cation and the monoanion of the maleic acid. We consider two isomers of the anion (H-maleate, the -isomer and H-fumarate, the -isomer) having different physical chemical properties. H-maleate assumes a closed structure and forms a strong intramolecular hydrogen bond whereas H-fumarate has an open structure.

New insights into chloromethyl-oxirane and chloromethyl-thiirane in liquid and solid phase from low-temperature infrared spectroscopy and ab initio modeling.

A detailed study of the conformational landscape of chloromethyl-oxirane and chloromethyl-thiirane is here reported. The equilibrium of the three different conformers of the two molecules was assessed, using a joint approach of experimental and theoretical methods. High quality infrared spectroscopy measurements of the liquid and of the crystalline phases were interpreted with the aid of ab initio Molecular Dynamics (AIMD) simulations, anharmonic frequencies and free energy calculations, obtaining a very good reproduction of the experimental data.