Conductometric Study of Proline-Mn (II) Complex in Some Solvents at Various Temperatures, with Computational Factors Calculation

Abstract

The equivalent conductivities of proline in water, methanol were studied in the temperature range of 288.15 to 313.15 K at 5 K intervals, in mixtures of methanol and water at percentages of 10 %, 20%, 30%, 40% and, 50% of methanol at 37°C. The experimental data were treated by the Lee-Wheaton conductivity equation of unsymmetrical electrolytes (1:2) (1 molecule of metal with 2 molecules of ligand) derived to calculate the conductivity parameters, equivalent conductance at infinite dilution Λₒ, ionic conductivity, association constant Ka and the main distance between ions in solution( R) at best fit values of (6Λ). Thermodynamic quantities for the ion-association reaction ΔG°, Δङ° and ΔS°) have been also measured. The results of the analysis showed that the ions of the complex can be separated by solvent molecules (SSIP). The values of Ka, Λ° and R were found to be different from one solvent to another depending on the interactions in the solution. Furthermore, the chemical structure of the Proline-Mn complex was optimized by using of Gaussian interface version 16.0 program of chem3D to optimiz the features of complex molecule. The suggested statistical model possesses only two parameters with excellent values of the square regression coefficient (r2) and cross-validation (q2) are equal to 0.999 and 0.994, respectively, which refers to the perfect relationship between Ka value and the physical properties of the solvent.

DFT Analysis of Ions Conductivity of Proline in Certain Solvents: Calculation of Association Parameters

“…al., 2014). The equivalent conductivities of pro-Mn (II) Complex in H 2 O, MeOH, and mixes of MeOH and water at proportions from hundreds of 10, 20, 30, 40, and 50 of MeOH were examined at 310.16K in the temperature range of 288.16 to 313.16 K at 5 K intervals (Al-Healy et. al., 2021).…”

“…Kohlrausch equations was used to discover types of electrolyte through plot the relation between equivalent conductivity against the square root of molar concentration of pro. The plot indicate that amino acid was weakly associated in water and MeOH (Al-Healy et. al., 2021).…”