Solvate formation of bis(demethoxy)curcumin (BDMC) was screened. Six solvates were obtained out of the nineteen solvents investigated. In the present work, three solvates, i.e., BDMC-tetrahydrofuran (THF), BDMC-1,4-dioxane (DIO) and BDMC-dimethyl sul...
Based on the unique ubiquity of similar solvate structures found in solvate crystals and superconcentrated electrolytes, we performed a systematic study of four reported solvate crystals which consist of different lithium salts (i.e., LiMPSA, LiTFSI,...
Thiabendazole (TBZ) is a substance which has been receiving multiple important applications in several domains, from medicine and pharmaceutical sciences, to agriculture and food industry. Here, a comprehensive multi-technique investigation on the mo...
The solid-state landscape of pharmaceutical compounds is often characterized by the occurrence of polymorphs, hydrates, and solvates, which may significantly influence their physicochemical and biopharmaceutical properties. In contrast, some active p...
The molecular structure of esomeprazole magnesium derivative in the solid-state is reported for the first time, along with a simplified crystallization pathway. The structure was determined using the single crystal X-ray diffraction technique to reve...
The concept of solvation was originally studied within thermodynamics. This may be referred to as the macroscopic approach to solvation. It involved the transfer of solute from the gaseous phase into the solvent under well-specified thermodynamic con...
In this article, we start by describing a few “definitions” of the solvation processes, which were used in the literature until about 1980. Then, we choose one of these definitions and show that it has a simple molecular interpretation. T...
1,2-Dichloroethane was found to stabilize the lattice of chloride anions associated with the protonated porphyrin of formula [C44H32N4]Cl2·4C2H4Cl2. The synthesis and X-ray characterization of this compound are reported and compared with analo...
Nicosulfuron (NS) is a widely used sulfonylurea herbicide because of its high selectivity, broad spectrum of herbicide activity, and excellent performance. In this work, nicosulfuron methanol solvate (NS-MeOH) and [[3-[(Dimethylamino)carbonyl]-2-pyri...
The effect of the composition of liquid electrolytes in the bulk and at the interface with the LiFePO4 cathode on the operation of a solid-state lithium battery with a nanocomposite polymer gel electrolyte based on polyethylene glycol diacrylate and...
The knowledge about the solid forms landscape of Bilastine (BL) has been extended. The crystal structures of two anhydrous forms have been determined, and the relative thermodynamic stability among the three known anhydrous polymorphs has been establ...
This article discusses the formation of trimesic acid (TMA) solvates with ethanol, isopropyl alcohol and dimethylformamide via liquid-assisted grinding and slurry experiments. Through the use of X-ray diffraction methods, we highlight the formation o...
In this study, three solvates of sorafenib tosylate were obtained from methanol, ethanol and n-methyl-2-pyrrolidone (NMP) after solvate screening and the effect of solvent on the formation of solvate was analyzed. The solvents with high value of pola...
Anion-driven, nanoscale polar–apolar structural organization is investigated in a solvate ionic liquid (SIL) setting by comparing sulfonate-based anions with long and short perfluorinated alkyl chains. Representative SILs are created from 1,2-b...
Axitinib (AXTN) is an oral tyrosine kinase inhibitor for the treatment of early to advanced renal cell carcinoma. In this work, solvates of AXTN were prepared in five solvents and subjected to desolvation treatment. The crystal form A of AXTN can for...
The majority of investigations consider the deformation response of hydrogels, fully controlled by the deformation behavior of their polymer network, neglecting the contribution caused by the presence of water. Here, we use molecular dynamics simulat...
The aim of the work was to analyze the preferential solvation process, and determine the composition of the solvation shell of cyclic ethers using the calorimetric method. The heat of solution of 1,4-dioxane, 12-crown-4, 15-crown-5 and 18-crown-6 eth...
Solvent association and solute–solvent complexation are known to influence the relationship between the thermodynamic functions of solvation, known as the compensation relationship. Here, we accomplish a series of works devoted to the analysis...
To effectively use (Li) lithium metal anodes, it is becoming increasingly necessary to create membranes with high lithium conductivity, electrochemical and thermal stabilities, as well as adequate mechanical properties. Composite gel polymer electrol...
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...
3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine of the multiscale methods framework, which also includes molecular simulation techniques. Its applications range from the solvation energy of small molecules to t...
Roseolumiflavin is a deep red microcrystalline derivative of isoalloxazine that exhibits a weak photophysical activity in the solid state. In aqueous as well as in acidic solution of formic or acetic acid, respectively, it tends to form solvates. Her...
Rational electrolyte design stands as a frontier in the research and development of Li-ion batteries. Nevertheless, detailed investigations about the influence of the dielectric continuum solvation model on molecular interactions are still limited. H...
The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the...
Carba analogues of biologically relevant natural carbohydrates are promising structures for the development of future drugs endowed with enhanced hydrolytic stability. An open synthetic challenge in this field is the optimization of new methodologies...
The statistical mechanics-based 3-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an essential part of a multiscale modeling framework, covering a vast region of...
The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were...
The spectral and solvatation properties of hydrobromides of 3,3/,4,4/,5,5/-hexamethyldipyrromethene-2,2/, 3,3/,4,4/,5/-pentamethyldipyrromethene-2,2/,3,3/,4/,5,5/-pentamethyldipyrromethene-2,2/, 1/,3,4,5-tetramethyldipyrromethene-2,2/, 3,4,5-trimethy...
The structures of hexaammine solvated indium(III) and thallium(III) ions in liquid ammonia solution are determined by EXAFS. Both complexes have regular octahedral coordination geometry with mean In-N and Tl-N bond distances of 2.23(1) and 2.29(2) &A...
The solution enthalpy of 15-crown-5 and 18-crown-6 ethers in the mixture of formamide (F) and water (W) was measured at four temperatures: 293.15 K, 298.15 K, 303.15 K, 308.15 K. The standard molar enthalpy of solution,
Exploiting the van der Waals model of liquids, it is possible to derive analytical formulas for the thermodynamic functions governing solvation, the transfer of a solute molecule from a fixed position in the ideal gas phase to a fixed position in the...
Background/Objectives: Dihydroquercetin, known for its broad biological activities, is a key component in dietary supplements and functional foods. This study aims to identify its novel pure solid forms, advancing understanding of its physicochemical...
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...
The reaction of intracomplex proton transfer (44BPY-....HO-H) ® 44BPYH. + OH- that follows the photoreduction of 4,4’-bipyridine (44BPY) into its anion radical 44BPY- in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) is investigated in acetoni...
Understanding Li+ solvation structure is critical for the rational design of high- and localized high-concentration electrolytes. Here, we present a systematic investigation of tetrahydrofuran (THF)-based electrolytes with lithium bis(trifluoromethan...
The solvation thermodynamics (ST) formalism proposed by A. Ben-Naim is a mathematically rigorous and physically grounded theory for describing properties related to solvation. It considers the solvation process as the transfer of a molecule (“s...
Three febuxostat-minoxidil salt solvates with acetone (ACE), tetrahydrofuran (THF) and isopropanol (IPA) are synthesized by solvent-assisted grinding and characterized by infrared (IR), nuclear magnetic resonance (1H-NMR), single crystal and powder X...
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...
A series of N-methyl quaternized derivatives of poly(4-vinylpyridine) (PVP) were synthesized in high yields with different degrees of quaternization, obtained by varying the methyl iodide molar ratio and affording products with unexplored optical and...
Published equilibrium mole fraction solubilities of phenothiazine in ethanol, propylene glycol and water as mono-solvents at several temperatures were investigated to find standard apparent thermodynamic quantities of dissolution mixing and solvation...
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 effects of an external electric field (EEF) on the crystal structure, nonbonded interaction, sensitivity, and mechanical properties of CL-20/H2O2 and CL-20/H2O energetic solvates have been investigated by classical molecular dynamics simulations....
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,...
Understanding the reactivity and the crystallinity of energetic materials in a solvent is significantly important for their synthesis, purification, and recrystallization. Here, the recrystallization of TNBFI (2,4,7,9-tetranitro-10H-benzofuro[3,2-b]i...
The free energy of solvation, ΔGS0 , in octanol of organic compunds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of...
Among the various strategies used to enhance the solvation power of supercritical carbon dioxide (scCO2), the use of CO2-philic compounds has been extensively studied over the recent two decades. Given the biocompatibility of this medium, extraction...
1-(3-(2-(Dimethylammonio)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide succinate (sumatriptan succinate, HSum+·HSucc−) is a serotonin receptor agonist used to treat migraines. By the recrystallization of this substance from ethanol, i...
The precise description of solute-water interactions is essential to understand the chemo-physical nature in hydration processes. Such a hydration thermodynamics for various solutes has been explored by means of explicit or implicit solvation methods...
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...
The 3D-reference interaction site model (3D-RISM) molecular solvation theory in combination with the Kovalenko–Hirata (KH) closure is extended to seven heterocyclic liquids to understand their liquid states and to test the performance of the th...
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