Ricerc@Sapienza

A synergic approach combining X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies together with quantum mechanical (QM) calculations on cluster models has been used to investigate the solvation properties of the HgCl2 salt and of HgO dissolved in deep eutectic solvents (DESs). Choline chloride (ChCl)-based DESs were prepared using different hydrogen bond donors, namely 1:2 mixtures of ChCl and either urea, acetylsalicylic acid (ASA) or sesamol (SES) and a 1:1 mixture of ChCl and pyrogallol (PYR).

This paper illustrates the development of a procedure based on the use of a low transition temperature mixture (LTTM) for the dispersive liquid-liquid microextraction (DLLME) of fungicides, insecticides and acaricides from surface waters. The LTTM preparation involves the heat-mixing of choline chloride and acetylsalicylic acid in a molar ratio 1:2 (ChCl(ASA)2). The resulting mixture appears as a clear viscous liquid at room-temperature, denser than water (1.20 ± 0.01 g mL-1).

The quest for sustainable chemistry is fortunately an unstoppable process, and a new class of
biodegradable compounds, the Deep Eutectic Solvents (DES) [1,2], has recently been proposed as
inexpensive and “greener” alternative to flank the family of solvents currently considered the “pillar” of
solution green chemistry—ionic liquids. Such a new class is composed of an eutectic mixture of
solids, usually the quaternary ammonium salt choline chloride, and a hydrogen-donor (HBD) Brønsted

In this study, we report the structural, thermodynamic and electrochemical properties of deep eutectic solvents (DESs) formed from choline chloride and oxalic acid in anhydrous and di-hydrated form in a 1:1 molar ratio. As far as we are aware, this is the first joint X-ray diffraction-molecular dynamics study focussed on analyzing the structural features of DESs. © 2018 the Owner Societies.

A HPLC–DAD/ESI–MS method has been developed and validated for the analysis of the most representative phenolic compounds in extra-virgin olive oil (EVOO) samples using a green extraction approach based on deep eutectic solvents (DESs) at room temperature. We examined ten DESs based on choline chloride and betaine in combination with different hydrogen bond donors comprising six alcohols, two organic acids, and one urea. Five phenolic compounds, belonging to the classes of secoiridoids and phenolic alcohols, were selected for the evaluation of extraction efficiency.

A new electroanalytical method has been developed for the determination of polar antioxidant compounds in
extra virgin olive oils. This method is based on the extraction of polar antioxidant compounds from extra-virgin
olive oils by means of a deep eutectic solvent and their determination by a modified screen-printed electrode
platform. The platform sensitivity was increased by modifying the working electrode with MWCNT and TiO2
nanoparticles as modifiers and Nafion as a binder. The platform showed very good sensitivity in detecting polar

In this work we have developed an analytical procedure to identify metal ion coordination geometries in liquid media based on the calculation of Combined Distribution Functions (CDFs) starting from Molecular Dynamics (MD) simulations. CDFs provide a fingerprint which can be easily and unambiguously assigned to a reference polyhedron. The CDF analysis has been tested on five systems and has proven to reliably identify the correct geometries of several ion coordination complexes. This tool is simple and general and can be efficiently applied to different MD simulations of liquid systems.