the thermodynamic of the known and very effective catalytic system, hydrogen peroxide (h2o2) and methyltrioxorhenium (mto) is studied in different solvents using uv-visible spectroscopic method. the thermodynamic parameters (δg, δh and δs) for two equilibrium reactions, mto + h2o2 ⇌ a + h2o and a + h2o2 ⇌ b.h2o (a, [mere(o)2(o2)]; b.h2o, [mere(oh2)(o)(o2)2]), are determined. the obtained free e...

The Poisson-Boltzmann equation gives the electrostatic free energy of a solute molecule (with dielectric constant epsilon(l)) solvated in a continuum solvent (with dielectric constant epsilon(s)). Here a simple formula is presented that accurately predicts the electrostatic free energy for all combinations of epsilon(l) and epsilon(s) from the calculation on a single set of epsilon(l) and epsil...

The equilibrium properties of electrolyte solutions over wide ranges of concentration, temperature, and solvent dielectric constant are discussed on a corresponding-states basis. If low-melting salts are used, these properties can be studied up to the pure fused salt. We mainly focus on systems at low reduced temperature, where the depth of the interaction potential is large compared with the t...

We present a new approach for determining the strength of the dipolar solute-induced reaction field, along with the ground- and excited-state electrostatic dipole moments and polarizability of a solvated chromophore, using exclusively one-photon and two-photon absorption measurements. We verify the approach on two benchmark chromophores N,N-dimethyl-6-propionyl-2-naphthylamine (prodan) and coum...

Conventional modeling techniques to model macromolecular solvation and its effect on binding in the framework of Poisson-Boltzmann based implicit solvent models make use of a geometrically defined surface to depict the separation of macromolecular interior (low dielectric constant) from the solvent phase (high dielectric constant). Though this simplification saves time and computational resourc...

A simple and reliable method for quick estimation of the dielectric constant of a binary solvent mixture is proposed. The validity of the proposed method has been tested for a broad range of binary solvent mixtures

vinblastine is an important anticancer agent known to diminish microtubule assembly. ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. the aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex and compa...

The determination of formation constants of binary inner transition metal complexes where M=Y(III) or La(III) or Ce(III) or Pr(III) or Nd(III) or Sm (III) or Gd (III) or Dy (III) or Th(IV) andL = Creatinine have been carried out using Irving–Rossotti titration technique in aqueous mediaat different temperatures and at ionic strength. To understand more about the nature ofequilibrium involving i...

the determination of formation constants of binary inner transition metal complexes where m=y(iii) or la(iii) or ce(iii) or pr(iii) or nd(iii) or sm (iii) or gd (iii) or dy (iii) or th(iv) andl = creatinine have been carried out using irving–rossotti titration technique in aqueous mediaat different temperatures and at ionic strength. to understand more about the nature ofequilibrium involving i...

The three-dimensional “reference interaction site model” (3D-RISM) integral equation theory is a statisticalmechanical approach to predict liquid state structural and thermodynamic features. It is based on approximate solute-solvent correlation functions to be computed on a 3D grid as a function of the interaction potential between the solute and the solvent sites, circumventing the need of cos...