The continuum model of dipolar solvation dynamics is reviewed. The effects of non-spherical molecular shapes, of non-Debye dielectric relaxation of the polar solvent and of dielectric inhomogeneity of the solvent around the solute dipole are investigated. Several new theoretical results are presented. It is found that our generalized continuum model, which takes into account the dielectric inho...

The influence of solvent on the temperature sensitivity of the electrode potential of thermally-chargeable supercapacitors (TCSs) is investigated. For large electrodes, the output voltage is positively correlated with the dielectric constant of solvent. When nanoporous carbon electrodes are used, different characteristics of system performance are observed, suggesting that possible size effects...

[reaction: see text] Photolyses of dibenzothiophene sulfoxides (DBTOs) with intramolecular trapping functionalities attached in the 4-position show higher quantum yields of deoxygenation. Deoxygenation quantum yields are also less solvent dependent for the substituted DBTOs. Product analysis shows a detectable amount of intramolecular O-trapped products and suggests that solvent effects observe...

theoretically predictionq of the solvent effects of i - pentadecanoyl - 2 -docosahexaennyl - sn - glycerol3 - phosphocholin have been studied using 'jamey-lock quantiun chemical approximation and std - 30basis set within the onsager self-consistent reaction field (scrs') model all optimized conformers of i -pentadecanoyl - 2 -docosahexaenoyi - sn - glycerol 3 - phosphocholin as well as their to...

Small- and wide-angle X-ray scattering (SWAXS) has evolved into a powerful tool to study biological macromolecules in solution. The interpretation of SWAXS curves requires their accurate predictions from structural models. Such predictions are complicated by scattering contributions from the hydration layer and by effects from thermal fluctuations. Here, we describe the new web server WAXSiS (W...

Nanodroplets on a solid surface (i.e., surface nanodroplets) have practical implications for high-throughput chemical and biological analysis, lubrications, laboratory-on-chip devices, and near-field imaging techniques. Oil nanodroplets can be produced on a solid-liquid interface in a simple step of solvent exchange in which a good solvent of oil is displaced by a poor solvent. In this work, we...

Reactlon dynanucs m hqulds Involve fundamentally lfferent processes than m gases. Because molecules undergomg a chemical transformation are m contmuous mteractlon with nelghbonng solvent molecules, the motions of the reactant, product and solvent molecules are iughly correlated, and “cage” or “paclung effects” may be very Important. Although much talked about, these cage effects are not underst...

Chemometric tools were used to generate the modelling of solvent effects on the N-alkylation of an isocyanuric acid salt. The method proceeded from a central composite design applied on the Carlson solvent classification using principal components analysis. The selectivity of the reaction was studied from the production of different substituted isocyanuric derivatives. Response graphs were obta...

The effects of ethanol, ethylene glycol, dioxane, and other organic co-solvents upon the hydrogen exchange rates of randomly coiled oxidized RNase, native RNase, and native trypsin have been measured. The exchange rate of oxidized RNase, the model compound for the proton transfer step in hydrogen exchange, is decreased by all of the co-solvents studied at temperatures in the range 3-20 degrees....