123 Results Found

The Lewis basicity of selected organic bases, modeled by the enthalpies of adduct formation between gaseous BF₃ and bases in dichloromethane (DCM) solution, is critically examined. Although experimental enthalpies for a large number of molecules have...

Fine effects that influence the variations of the reaction constants s_f in LFER log k = s_f(N_f + E_f) have been summarized here. Increasing solvent polarity in the series of binary mixtures increases the solvolysis rates for the same factor for all ben...

A new method is presented for the estimation of contributions to solvation free energy from dispersion, polar, and hydrogen-bonding (HB) intermolecular interactions. COSMO-type quantum chemical solvation calculations are used for the development of f...

Three derivatives of benzo-[f]-quinolinium ylids, which all underwent an intermolecular charge transfer process, were used as solvatochromic indicators to study the specific solvent–solute interactions in binary mixtures of protic–aprotic...

The solvatochromic characteristics of flavone and 7-hydroxyflavone were investigated in neat and binary solvent mixtures. The spectral shifts of these solutes were correlated with the Kamlet and Taft parameters (α, β and π*) using linear solvation en...

In the present work, the thermochemistry of solution, solvation, and hydrogen bonding of cyclic amides in proton acceptor (B) and proton donor (RXH) solvents were studied. The infinite dilution solution enthalpies of δ-valerolactam, N-methylvalerolac...

This review provides a critical assessment of the current state of affairs regarding the solvation thermodynamics involving mixed-solvent systems. It focuses specifically on (i) its rigorous molecular-based foundations, (ii) the underlying connection...

Molecular modelling of the structure and evaluation of the chemical shifts of ¹H and ¹³C nuclei were performed for the 4-[4-(2-aminoethoxy)benzyl]aniline, which is a structural analogue of thyronamines. The intramolecular dynamics of the key structur...

Two new solvates of the widely used anthelminthic Praziquantel (PZQ) were obtained through mechanochemical screening with different liquid additives. Specifically, 2-pyrrolidone and acetic acid gave solvates with 1:1 stoichiometry (PZQ-AA and PZQ-2P,...

The SMx (x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within...

UV-vis optical absorption spectra of the antitrypanocidal drug benznidazole solvated in water were measured for various concentrations. The spectra show a prominent peak around 3.80 eV, while deconvolution of the UV-vis optical absorption spectra rev...

Deep eutectic solvents (DESs) are regarded as highly promising solvent systems for redox flow batteries. DESs, composed of choline halides (ChX, X = F⁻, Cl⁻, Br⁻, I⁻) and ethylene glycol (EG), exhibit distinct physicochemical...

Near-infrared (NIR) rhodamine dyes are pivotal for bioimaging due to the minimal tissue interference. Yet, their rational design is hindered by unreliable computational methods for excited-state property prediction. We benchmarked the time-dependent...

The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as...

Polyelectrolyte gels provide a load-bearing structural framework for many macroscopic biological tissues, along with the organelles within the cells composing tissues and the extracellular matrices linking the cells at a larger length scale than the...

There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications i...

This review article provides a concise overview of electron involvement in DNA radiation damage. The review begins with the various states of radiation-produced electrons: Secondary electrons (SE), low energy electrons (LEE), electrons at near zero k...

Weak polyelectrolytes (WPEs) are responsive materials used as active charge regulators in a variety of applications, including controlled release and drug delivery in crowded bio-related and synthetic environments. In these environments, high concent...

Graphene electrodes are investigated for electrochemical double layer capacitors (EDLCs) with lithium ion electrolyte, the focus being the effect of the pore size distribution (PSD) of electrode with respect to the solvated and desolvated electrolyte...

Biocompatible luminophores based on organic dyes, which have fluorescence characteristics that are highly sensitive to the properties of the solvating medium, are of particular interest as highly sensitive, selective, and easy-to-use analytical agent...

The discrimination of enantiomers of mandelonitrile by means of 1D ¹³C NMR and with the aid of the chiral solvating agent (S)-(+)-1-(9-anthryl)-2,2,2-trifluoroethanol (TFAE) is presented. ¹H NMR fails for this specific compound because proton signals...

Partial solvation parameters (PSP) have much in common with the Hansen solubility parameter or with a linear solvation energy relationship (LSER), but there are advantages based on the sound thermodynamic basis. It is, therefore, surprising that PSP...

The hydrogen bonding of water and water/salt mixtures around the proline-based tripeptide model glycyl-l-prolyl-glycinamide·HCl (GPG-NH₂) is investigated here by multi-wavelength UV resonance Raman spectroscopy (UVRR) to clarify the role of ion–pepti...

Polymer electrolytes (PEs) provide enhanced safety for high–energy–density lithium metal batteries (LMBs), yet their practical application is hampered by intrinsically low ionic conductivity and insufficient electrochemical stability, pri...

The use of drugs derived from benzothiadiazine, a bicyclic heterocyclic benzene derivative, has become a widespread treatment for diseases such as hypertension, low blood sugar or the human immunodeficiency virus, among others. In this work we have i...

It is demonstrated for 11 different combinations of organic solutes and solvents that the supersaturation dependence of homogeneous organic crystal nucleation rates from solution can be predicted from the solubility, bar a single empirical rate const...

Phosphorus-based materials are considered to be reliable anode materials for potassium ion batteries (PIBs) due to their high theoretical capacity but suffer from inferior cycling stability and an unstable Solid Electrolyte Interface (SEI) layer. Her...

A synthetic approach to a new group of stable chiral C₂-symmetric diimines with the 4,5-diazafluorene core has been developed based on condensation of dipinodiazafluorene with aromatic diamines. The chemical structures of new compounds were proven by...

The performance degradation of sodium-ion batteries (SIBs) in extremely low-temperature conditions has faced significant challenges for energy storage applications in extreme environments. This review systematically establishes failure mechanisms tha...

This study presents a robust, data-driven framework for classifying and predicting drug solubility in deep eutectic solvents (DESs), moving beyond empirical approaches to enable rational formulation design. By analyzing 2010 solubility measurements o...

The specific rates of solvolysis of neopentyl chloroformate (1) have been determined in 21 pure and binary solvents at 45.0 °C. In most solvents the values are essentially identical to those for ethyl and n-propyl chloroformates. However, in aqueous-...

The use of enzymes in supercritical CO₂ (SCCO₂) has received extensive attention in recent years. Biocatalysts have the advantage of substrate specificity and SCCO₂ offers several advantages over liquid solvents. This work deals with the utilization...

Polyelectrolytes in solution show a broad plethora of interesting effects. In this short review article, we focus on recent theoretical and computational findings regarding specific ion and solvent effects and their impact on the polyelectrolyte beha...

The specific rates of solvolysis of S-methyl chlorothioformate (MeSCOCl) are analyzed in 20 solvents of widely varying nucleophilicity and ionizing power at 25.0 °C using the extended Grunwald-Winstein Equation. A stepwise S_N1 (D_N + A_N) mechanism is...

Despite features of cost-effectiveness, high safety, and superior capacity, aqueous zinc-ion batteries (ZIBs) have issues of uncontrolled dendritic cell failure and poor Zn utilization, resulting in inferior cycling reversibility. Herein, the environ...

Due to the similarity of host–guest complexes and protein–ligand and protein–protein assemblies, computational tools for protein–drug complexes are commonly applied in host–guest binding. One of the methods with the high...

In this paper, we present a molecular dynamics study of the structural and dynamical properties of γ-valerolactone (GVL) both as a standalone solvent and in electrolyte formulations for electrochemistry applications. This study involves develop...

This study presents the synthesis, physicochemical characterization, and biological evaluation of a novel ternary nickel(II) complex with isoleucine and 1,10-phenanthroline ligands, [Ni(Phen)(Ile)₂]∙6H₂O, designed as a potential antitumor agent...

Data on the diffusion and migration characteristics of rare earth metal ions in fluoride molten salt systems are crucial for optimizing the electrolytic preparation of rare earth metals and alloys. This study investigated the solubility, conductivity...

Ions play significant roles in biological processes—they may specifically bind to a protein site or bind non-specifically on its surface. Although the role of specifically bound ions ranges from actively providing structural compactness via coo...

Solvatochromic probes are often used to understand solvation environments at the molecular scale. In the case of ionic liquids constituted by an anion and a cation, which are designed and paired in order to obtain a low melting point and other desira...

Novel metal-free and Mg(II) [3/4-(3,4-dicyanophenoxy)phenoxy]-substituted phthalocyanines were obtained and characterized using NMR, IR, UV-vis spectroscopy, and mass spectrometry. This substitution provided compounds with good solubility in organic...

The 1-dithiocarboxy-2-ethoxy-1-(isoquinolin-2-yl)-2-oxoethan-1-ylid (iQTCY) zwitterionic molecule has been studied by computational and spectral means in order to establish some of its structural parameters in the ground electronic state as well as t...

The challenge of optimizing the pore size distribution of porous electrodes for different electrolytes is encountered in supercapacitors, lithium-ion capacitors and hybridized battery-supercapacitor devices. A volume-averaged continuum model of ion t...

Industrial formulations very often involve particles with a broad range of surface characteristics and size distributions. Particle surface asperities (roughness) and porosity increase particle specific surface area and significantly alter suspension...

This study explores three unique approaches for closing valves and channels within microfluidic systems, specifically multilayer, centrifugally driven polymeric devices. Precise control over the cessation of liquid movement is achieved through either...

We present a comprehensive computational study of UV/Vis absorption spectra of significant food colorants, specifically anthocyanins and curcumin tautomers, dissolved in polar protic solvents, namely water and ethanol. The absorption spectra are simu...

Two 4-tolyl-1,2,4-triazol-1-ium methylids, namely 4-tolyl-1,2,4-triazol-1-ium-phenacylid and 4-tolyl-1,2,4-triazol-1-ium-4′-nitro-phenacylid, are studied from solvatochromic point of view in binary solvent mixtures of water with ethanol and water wit...

Sequential extraction and purification stages are required to obtain extracts rich in specific polyphenols. However, both separation processes are often optimized independently and the effect of the integrated process on the global recovery of polyph...

The solid form of the drug can directly affect the physicochemical properties, bioavailability, safety, and efficacy of the drug, and its types mainly include amorphous state, single-component polycrystalline, hydrate, solvate, salt, and cocrystal. P...