Density, viscosity and refractive index of the dimethyl sulfoxide + o-xylene system

This work reports the experimental results of the densities, viscosities and refractive indices between 298.15 and 323.15 K of the dimethyl sulfoxide + o-xylene system over the entire composition range of the mixtures. The excess molar volumes (VE), viscosity deviations (Δn), excess Gibbs energy of activation of viscous flow (G*E) and deviations in the refraction (ΔR) were calculated from the experimental data; all the computed quantities were fitted to the Redlich–Kister equation. The system exhibits moderate negative values for the investigated excess properties. The resulting excess functions were interpreted in structural and interactional terms. From the experimental data, the thermodynamic functions of the activation of viscous flow were estimated. The viscosity data were correlated with several semi-empirical equations. The two-parameter McAllister equation can give very good results

JSCS–3834 Original scientific paper

Density, viscosity and refractive index of the dimethyl sulfoxide + o-xylene syste

Properties Assessment by Quantum Mechanical Calculations for Azulenes Substituted with Thiophen– or Furan–Vinyl–Pyridine

In this paper, azulenes substituted with thiophen– or furan–vinyl–pyridine are reported as heavy metal ligands in systems based on chemically modified electrodes. We undertook a computational study of their structures using density functional theory (DFT). Based on these computations, we obtained properties and key molecular descriptors related to chemical reactivity and electrochemical behavior. We investigated the correlation between some quantum parameters associated with the chemical reactivity and the complexing properties of the modified electrodes based on these ligands. The best correlations for the parameters were retained. We showed that the linear correlation between DFT-computed HOMO/LUMO energies and experimental redox potentials is very good