Preferential solvation in aromatic nucleophilic substitution reactions is discussed using a kinetic study complemented with quantum chemical calculations. The model system is the reaction of a series of secondary alicyclic amines toward phenyl 2,4,6-trinitrophenyl ether in aqueous ethanol mixtures of different compositions. From solvent effect studies, it is found that only piperidine is sensit...

The fundamental correlations between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture is analyzed using combined NMR relaxation and computational methods. Probing the evolution of the solvent−solvent, ion−solvent and ion−ion inte...

Characterization of solvent preferences of proteins is essential to the understanding of solvent effects on protein structure and stability. Although it is generally believed that solvent preferences at distinct loci of a protein surface may differ, quantitative characterization of local protein solvation has remained elusive. In this study, we show that local solvation preferences can be quant...

The retention behavior and mechanism of methyl, ethyl, propyl, isopropyl, buthyl and isobuthyl benzoates have been studied at different eluent compositions of aqueous mixtures with water-soluble organic solvents (methanol, ethanol, 1-propanol, 2-propanol, acetonitrile (AN), 1,4-dioxane and tetrahydrofuran (THF)) in RPLC. The retention of the solutes is discussed based on the solvent composition...

The solubility of solutes in mixed solvents depends primarily on the solvation of the solutes or their constituent ions by the components of the solvent mixtures. Complications may arise if different crystal solvates are formed or if solute-solute interactions are appreciable. In their absence the standard molar Gibbs energies of solution measure the corresponding quantities of solvation, ASOIV...

We develop a new equation to describe solvation structure near solid-liquid interface at the atomic-level. The developed equation focuses on anisotropy of solvation structure near the interface by using two-dimensional density distribution of solvent along two directions, one of which is perpendicular to the interface and the other is parallel to the interface. As a first application of the equ...

A new computational approach to calculating binding energies and spatial positions of small molecules, peptides, and proteins in the lipid bilayer has been developed. The method combines an anisotropic solvent representation of the lipid bilayer and universal solvation model, which predicts transfer energies of molecules from water to an arbitrary medium with defined polarity properties. The un...