We explore solvent dynamics effects in interfacial bond breaking electron transfer in terms of a multimode approach and make an attempt to interpret challenging recent experimental results (the nonmonotonous behavior of the rate constant of electroreduction of S2O8(2-) from mixed water-EG solutions when increasing the EG fraction; see Zagrebin, P.A. et al. J. Phys. Chem. B 2010, 114, 311). The ...

The accurate measurements on density of the binary mixtures of cetyltrimethylammonium bromide and sodium dodecyl sulphate in pure water and in methanol(1) + water (2) mixed solvent media containing (0.10, 0.20, and 0.30) volume fractions of methanol at 308.15, 318.15, and 323.15 K are reported. The concentrations are varied from (0.03 to 0.12) mol.l(-1) of sodium dodecyl sulphate in presence of...

Denaturation was examined for the first time in a ternary mixed solution of water/hydrophilic/hydrophobic organic solvent using λ-DNA and a plasmid as models. The absorbance of λ-DNA and the plasmid at 260 nm gradually increased for several days up to 1.68 and 1.38 times the initial values, respectively, in a water/acetonitrile/ethyl acetate (15:3:2, volume ratio) mixed solution, whereas there ...

equilibria of the reaction of molybdenum(vi) with l-aspartic acid (asp) and l- glutamic acid(glu) have been studied by spectrophotometric measurements in mixed solvent systems at an ionicstrength of 0.2 mol/dm3 sodium perchlorate, employed (15, 20, 25, 30± 0.1°c) at ph ranges of 3.2to 5.5 with a high ratio of ligand to metal. the stability constants of the complexes and theresulting free energy...

Optical electron transfer in the mixed-valence dimer [ (NH3)5Ru11-4,4'-bpy-Ru'11(NH3)5]5+ has been investigated in mixed solvents (acetonitrile + dimethyl sulfoxide) in order to probe. molecular aspects of solvent reorganization. The basis for extracting information at the molecular level lies in the phenomenon of selective solvation and the resulting ability to vary the composition of the dime...

a spectrophotometric method is used to determine the acidity constants of some derivatives of 9,10-anthraquinone in binary methanol-water mixtures at 25 °c. there is a linear inverse relationship between pka of all acids and the mole fraction of methanol in the mixed solvent. the influence of substituents in the molecular structure on the ionization constants is discussed.

Adequate sampling of conformation space remains challenging in atomistic simulations, especially if the solvent is treated explicitly. Implicit-solvent simulations can speed up conformational sampling significantly. We compare the speed of conformational sampling between two commonly used methods of each class: the explicit-solvent particle mesh Ewald (PME) with TIP3P water model and a popular ...