Spectroscopic and Computational Study of ZnCl-Methanol Low-Melting-Temperature Mixtures.

Alcoholic electrolyte mixtures have wide applications in industries. In this study, a series of mixtures composed of ZnCl and methanol (MeOH) with ZnCl mol % from 6.7 to 25 were prepared, and their spectral, structural, and thermodynamic properties were studied using infrared (IR) spectroscopy, differential scanning calorimetry (DSC), and density functional theory (DFT) calculations.

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions.

Atomic-level understanding of the dynamic feature of host-guest interactions remains a central challenge in supramolecular chemistry. The remarkable guest binding behavior of the Cucurbiturils family of supramolecular containers makes them promising drug carriers. Among Cucurbit[]urils, Cucurbit[8]uril (CB8) has an intermediate portal size and cavity volume.

Quantum chemical calculations on dissolution of dimethylformamide in ethaline.

Deep-eutectic solvents (DESs) gained attention of researchers as green solvents. Making binary mixtures of DESs with appropriate cosolvents is a strategy to obtain more favorable mixtures. Here, structural features and hydrogen bonding (H-bonding) properties of binary mixtures containing ethaline (ETH) DES, (choline chloride (ChCl):2 ethylene glycol (EG)) with N,N-dimethylformamide (DMF) are reported.

The structural properties of a ZnCl-ethylene glycol binary system and the peculiarities at the eutectic composition.

ATR-FTIR spectroscopy was performed on a series of ZnCl2-ethylene glycol (EG) mixtures with a wide-range of compositions (1 : 1.5-1 : 14 in molar ratios), involving the stable ZnCl2-4EG deep-eutectic solvent (DES) composition, to explore the spectral variations, structural heterogeneity, and hydrogen bonding (H-bonding) properties. To enhance the resolution of the spectra, excess absorption and two-dimensional correlation spectroscopies were employed.

The Structures of ZnCl-Ethanol Mixtures, a Spectroscopic and Quantum Chemical Calculation Study.

We report in this article the structural properties, spectral behavior and heterogeneity of ZnCl-ethanol (EtOH) mixtures in a wide-composition range (1:3 to 1:14 in molar ratios), using ATR-FTIR spectroscopy and quantum chemical calculations. To improve the resolution of the initial IR spectra, excess spectroscopy and two-dimensional correlation spectroscopy were employed. The transformation process was suggested to be from EtOH trimer and EtOH tetramer to EtOH monomer, EtOH dimer and ZnCl-3EtOH complex upon mixing.

Is the Fourier Transform Infrared Free-OH Band of -Butanol Only from Free OHs? Case Studies on the Binary Systems of the Alcohol with CCl and CHCl.

Attenuated total reflection-Fourier transform infrared spectroscopy and quantum chemical calculations were performed on -butyl alcohol (-BuOH) and its binary solutions with CCl and CHCl. The study was focused on the free-OH stretching bands. Two resolution-enhancing methods, excess spectroscopy and two-dimensional correlation spectroscopy, were employed to examine the structural heterogeneity and search for the detailed contributors to the free-OH bands.

Influence of Hydration on the Structure and Interactions of Ethaline Deep-Eutectic Solvent: A Spectroscopic and Computational Study.

Deep-eutectic solvents (DESs) are regarded as alternative green solvents to ionic liquids. In this work we report the structural properties and hydrogen bonding (H-bonding) interactions of an aqueous DES system. The used DES, ethaline (ETH), is composed of choline chloride and ethylene glycol (EG) in 1 : 2 molar ratio.

Structural Properties and Hydrogen-Bonding Interactions in Binary Mixtures Containing a Deep-Eutectic Solvent and Acetonitrile.

Deep-eutectic solvents (DESs) are a new class of green solvents. Here, we report the hydrogen bonding and structural properties of the archetypal DES ethaline, a mixture of choline chloride (ChCl) and ethylene glycol (EG) of a 1:2 molar ratio, and its pseudo-binary mixtures with acetonitrile. The investigations were carried out employing Fourier-transform infrared (FTIR) spectroscopy combined with quantum chemical calculations.

Local Acid Strength of Solutions and Its Quantitative Evaluation Using Excess Infrared Nitrile Probes.

We propose the concept of local acidity in condensed-phase chemistry in this work. The feature is demonstrated in trifluoroethanol (TFE) by employing two Fourier-transform infrared spectroscopy (FTIR) nitrile probes, acetonitrile (CHCN) and benzonitrile (PhCN). Specifically, three positive excess peaks were found in the binary systems composed of TFE and a probe using excess spectroscopy.

Deep Eutectic Solvents for Pretreatment, Extraction, and Catalysis of Biomass and Food Waste.

Valorization of lignocellulosic biomass and food residues to obtain valuable chemicals is essential to the establishment of a sustainable and biobased economy in the modern world. The latest and greenest generation of ionic liquids (ILs) are deep eutectic solvents (DESs) and natural deep eutectic solvents (NADESs); these have shown great promise for various applications and have attracted considerable attention from researchers who seek versatile solvents with pretreatment, extraction, and catalysis capabilities in biomass- and biowaste-to-bioenergy conversion processes. The present work aimed to review the use of DESs and NADESs in the valorization of biomass and biowaste as pretreatment or extraction solvents or catalysis agents.