Theoretical Study on Ionization of Boric Acid in Aqueous Solution by Ab Initio and DFT Methods at T=298.15 K.

OBJECTIVES: The aim of this research work was to theoretically calculate the pKa value of boric acid in aqueous solution by theoretical methods at T=298.15 K. MATERIALS AND METHODS: Boric acid has antifungal and antiviral properties. It is used in various prescription pharmaceutical products. The ab initio and density functional theory (DFT) methods were used in this research work. RESULTS: To explain the determined acidic dissociation constant, the various molecular conformations and solute-solvent interactions of the species of boric acid were considered. The basis set at the B3LYP/6-31+G (d) level of theory was selected for DFT calculations. We analyzed the formation of intermolecular hydrogen bonds between several species of boric acid and water molecules through Tomasi's method. CONCLUSION: The result showed that there was comparable agreement between the experimentally and theoretically determined pKa values for boric acid.

Determination and study on refractive indices and viscosities of aqueous solutions of citric acid, (citric acid + glycerol), and (citric acid + d-sorbitol) at T = 293.15 K-323.15 K and atmospheric pressure.

Citric acid, glycerol, and d-sorbitol are used as important food additives. In this research work, viscosities and refractive indices (the physico-chemical properties) for aqueous solution of citric acid, as well as ternary solutions of (water + d-sorbitol + citric acid) and (water + glycerol + citric acid) were measured in mass fractions of citric acid (0.03-0.21) and at temperatures (T = 293.15, 303.15, 313.15, and 323.15) K and atmospheric pressure. For these solutions, the experimental refractive indices were fitted using a semi-empirical equation which its constant, Kr, was introduced by Koohyar in 2011. This constant can be applied to investigate the power of interactions between solute and solvent molecules in aqueous solutions. Also, the experimental viscosities were fitted by the Jones-Dole and Arrhenius-like equations. Obtained data of this research work can be applied in food industries.

Thermodynamic study of asparagine and glycyl-asparagine using computational methods

This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKa values and the theoretically ones in this work.

Theoretically nanoscale study on ionization of muscimol nano drug in aqueous solution

In the present work, acid dissociation constant (pKa) values of muscimol derivatives were calculated using the Density Functional Theory (DFT) method. In this regard, free energy values of neutral, protonated and deprotonated species of muscimol were calculated in water at the B3LYP/6-31G(d) basis sets. The hydrogen bond formation of all species had been analyzed using the Tomasi's method. It was revealed that the theoretically calculated pKa values were in a good agreement with the existing experimental pKa values, which were determined from capillary electrophoresis, potentiometric titration and UV-visible spectrophotometric measurements.

No presente trabalho, calculou-se a constante de dissociação do ácido (pKa) dos derivados de muscimol, utilizando-se o método da teoria do funcional de densidade (DFT). Com esse objetivo, calcularam-se os valores das espécies neutra, protonada e desprotonada do muscimol em água em base B3LYP/6-31G(d). A formação da ligação de hidrogênio de todas as espécies foi analisada utilizando o método de Tomasi. Demonstrou-se que os valores de pKa calculados teoricamente estavam em boa concordância com os valores experimentais disponíveis, determinados por eletroforese capilar, titulação potenciométrica e medidas por espectrofotometria UV-visível.