An overview of solvent replacement strategies shows that there is great progress in green chemistry for replacing hazardous di-polar aprotic solvents, such as N,N-dimethylformamide (DMF), 1-methyl-2-pyrrolidinone (NMP), and 1,4-dioxane (DI), used in...
The UV/Vis absorption energies (νmax) of different solvatochromic probes measured in co-solvent/water mixtures are re-analyzed as a function of the average molar concentration (Nav) of the solvent composition compared to the use of the mole fracti...
Lyotropic liquid crystals (LLCs) are liquids that have crystalline structures. LLCs as drug delivery systems that can deliver hydrophobic, hydrophilic, and amphiphilic agents. Due to their unique phases and structures, LLCs can protect both small mol...
Intermolecular interactions form the basis of the properties of solvents, such as their polarity, and are of central importance for chemistry; such interactions are widely discussed. Solvent effects were reported on the basis of various polarity prob...
Ionic liquids exhibit distinctive solvation and reactive properties, making them highly relevant for applications in energy storage, catalysis, and CO2 capture. However, their complex molecular interactions, including proton transfer and physisorptio...
The objective of this research is to propose a general model utilizing the solvatochromic polarity of electronic transition energy (ET) of the Reichardt indicator to predict paracetamol solubility in the solvent mixtures. In order to model validation...
This work focuses on determining the dissociation constants (pKa) of eight amines, namely, 3-(Diethylamino) propylamine, 1,3-Diaminopentane, 3-Butoxypropylamine, 2-(Methylamino) ethanol, Bis(2-methoxyethyl) amine, α-Methylbenzylamine, 2-Aminohe...
Vapor–liquid equilibrium (VLE) and density data for binary systems of branched alkanes + ethyl acetate are scarce in the literature. In this study, the binary mixtures 3-methylpentane + ethyl acetate and 2,3-dimethylbutane + ethyl acetate were...
This short review describes the expansion of the solvatochromic approach utilizing water-soluble solvatochromic dyes to the analysis of solvent features of aqueous media in solutions of various compounds. These solvent features (polarity/dipolarity,...
The reported total Hildebrand solubility parameter (δ2) value of meloxicam, as calculated based on the group contribution method proposed by Fedors, was compared with those estimated based on the maximum solubility peaks observed in different a...
This article summarizes a series of seventeen publications by the authors devoted to molecular dynamics modeling of various indicator dyes (molecular probes) enclosed in surfactant micelles. These dyes serve as generally recognized tools for studying...
The concept of “solvent polarity” is widely used to explain the effects of using different solvents in various scientific applications. However, a consensus regarding its definition and quantitative measure is still lacking, hindering pro...
Many reactions are carried out in solvent mixtures, mainly because of practical reasons. For example, E2 eliminations are favored over SN2 substitutions in aqueous organic solvents because the bases are desolvated. This example raises the question: h...
The energies, structures, and vibrational frequencies of [Sb(H2O)n]3+, n = 0–9, 18 have been calculated at the Hartree–Fock and second-order Møller–Plesset levels of theory using the CEP, LANL2, and SDD effective core potenti...
Assessment of the environmental impact of organic chemicals has become an important subject in chemical science. Efficient quantitative descriptors of their impact are their partition coefficients logPow, logKoa and logKaw. We present a group-additiv...
This study investigated the role of synthetic mucus coatings in enhancing the physiological relevance of in vitro nasal spray deposition assessments using 3D-printed nasal cavity models. Synthetic mucus solutions, representing normal (0.25% w/v xanth...
With the continuous growth of global energy demand, greenhouse gas emissions are also rising, leading to serious challenges posed by climate change. Carbon Capture, Utilization, and Storage (CCUS) technology is considered one of the key pathways to m...
This review article is devoted to the colloidal properties of fullerene solutions. According to generally accepted understandings, all solvents in relations to fullerenes are divided into “good”, “poor”, and “reactive&rd...
The hydration of phosphate ions, an essential component of many biological molecules, is studied using all-atom molecular dynamics (MD) simulation and quantum chemical methods. MD simulations are carried out by employing a mean-field polarizable wate...
The current state of the study of different liquid crystalline (LC) systems doped with carbon nanotubes (CNTs) is discussed. An attempt is endeavored to outline the state-of-the-art technology that has emerged after two past decades. Systematization...
This study explores the application of fine-tuned large language models for predicting physicochemical properties, specifically focusing on Abraham model solute descriptors (E, S, A, B, V) and modified solvent parameters (e0, s0, a0, b0, v0). By leve...
The pivotal role of proteins in pharmaceuticals is challenged by stability issues, making the study of inclusion bodies—a source of insoluble protein aggregates—increasingly relevant. This review outlines the critical procedures in inclus...
Materials that generate structural color may be promising alternatives to dyes and pigments due to their relative long-term stability and environmentally benign properties. Liquid crystal (LC) mixtures of cholesteryl esters demonstrate structural col...
The structure of electrolyte solutions under pressure at a molecular level is a crucial issue in the fundamental science of understanding the nature of ion solvation and association and application fields, such as geological processes on the Earth, p...
Density, viscosity, refractive index, and ultrasonic velocity were measured for the pure materials anisole, methanol, and toluene, and for the binary mixtures: methanol—anisole and methanol—toluene. Excess molar volume VE, isobaric therma...
The geometries and vibrational frequencies of various configurations of XO4m−(H2O)n, X = Fe, Ru, Os, m = 0; X = Mn, Tc, Re, m = 1; X = Cr, Mo, W, m = 2; and X = Nb, Ta, m = 3; n = 0–6 are calculated at various levels up to MP2/6-31+G* and...
Deep eutectic solvents (DESs) have emerged as viable alternatives to toxic organic solvents. The most intriguing aspect of these solvents is perhaps the widely varying physicochemical properties emerging from the changes in the constituents that form...
Mole fraction of solubilities are reported for the: o-acetoacetanisidide, anthracene, benzoin, 4-tert-butylbenzoic acid, 3-chlorobenzoic acid, 3-chlorobenzoic acid, 2-chloro-5-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 3,4-dichlorobenzoic acid,...
The thermodynamic and kinetic contributions to the over-extraction of extractables by nonpolar organic solvents relative to biological lipids in exhaustive and exaggerated extractions of medical devices are studied based on the Abraham solvation mode...
Interactions between DNA and graphene are paramount for a wide range of applications, such as biosensing and nanoelectronics; nonetheless, the molecular details of such interactions remain largely unexplored. We employ atomically detailed molecular d...
In this work, an approach to the calculation of hydrogen bonding enthalpies is proposed. It employs the correlation proposed by M.H. Abraham, establishing the connection between the equilibrium constant (KHB) and acidity (
Catalan’s SPPN, a measure of solvent polarity/polarizability has been analysed in terms of molecular properties derived from computational chemistry. The results show that SPPN correlates positively with the molecular dipole moment and quadrupo...
Deep eutectic solvents (DESs) have emerged as novel alternatives to common solvents and VOCs. Their employment as electrolytes in batteries has been an area of intense research. In this context, understanding changes in the physicochemical properties...
Ionic liquids (ILs) and deep eutectic solvents (DESs) have been extensively studied as absorbents for CO2 capture, demonstrating high efficiency in this role. To optimize the search for compounds with superior absorption properties, theoretical appro...
The standard molar enthalpies of formation in the liquid phase for ethyl (E)-cinnamate and ethyl hydrocinnamate, two cinnamate derivatives with notable flavor and fragrance characteristics, were determined experimentally using combustion calorimetry...
Swallowing disorders, or dysphagia, can lead to bolus aspiration in the airway, causing serious adverse health effects. Current clinical interventions for dysphagia are mainly empirical and often based on symptoms rather than etiology, of which a tho...
Solvation properties are key for understanding the interactions between solvents and solutes, making them critical for optimizing chemical synthesis and biochemical applications. Designable solvents for targeted optimization of these end-uses could,...
A dense artificial neural network, ESE-ΔH-DNN, with two hidden layers for calculating both solvation free energies ΔG°solv and enthalpies ΔH°solv for neutral solutes in organic solvents is proposed. The input features are ge...
The intramolecular charge transfer behavior of push–pull dyes is the origin of their sensitivity to environment. Such compounds are of interest as probes for bioimaging and as biosensors to monitor cellular dynamics and molecular interactions....
Understanding the interactions between solutes and solvents is vital in many areas of the chemical sciences. Solvation free energy (SFE) is an important thermodynamic property in characterising molecular solvation and so accurate prediction of this p...
After a survey on polymer plasticization theories and conventional criteria to evaluate polymer–plasticizer compatibility through the solubility parameter, an attempt to create a polymer–plasticizer polarity scale through solvatochromic d...
We review the statistical mechanic foundations of the fundamental structure-making/breaking functions, leading to the rigorous description of the solute-induced perturbation of the solvent environment for the understanding of the solvation process of...
This article contains a comparative spectral analysis corroborated with the quantum mechanical computations of four cycloimmonium ylids. The spectral shift of the visible electronic absorption band of the studied molecules in 20 solvents with differe...
The self-organization properties of C70 fullerene molecules in a xylene/tetrahydrofuran binary mixture were studied for the first time by optical absorption, refractometry, and dynamic light scattering. A correlation has been established between the...
A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models. This reformulation permits the extraction of valuable information on inte...
Solute descriptors derived from experimental solubility data for oxybenzone dissolved in 21 different organic solvents indicate that the hydrogen atom on the hydroxyl functional group forms an intramolecular hydrogen bond with the lone electron pair...
Spectrophotometric measurements were used to determine the mole fraction solubilities of vitamin K4 dissolved in cyclohexane, methylcyclohexane, 1-heptanol, 2-butanol, 2-pentanol, 2-methyl-1-butanol, 4-methyl-2-pentanol, and cyclopentanol at 298.15 K...
Dimer and trimer acids are interesting viscous liquids produced from fatty acids derived from renewable sources. The chemical structures of dimer and trimer acids are known and quite complex and are presented here, discussed and further elucidated th...
The results of a photothermal spectroscopy technique that effectively images convective and conductive heat flow in liquids via a thermal lensing effect are described. Pure water; sodium chloride solutions at salinities of approximately 5, 15, 25, an...
Years of massive applications of high-throughput atomistic modeling tools such as molecular docking and end-point free energy calculations in the drug industry and academic exploration have made them indispensable parts of hierarchical screening. Whi...
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