in this work the acidity constants of thiamine in water and water-triton x-100 micelle media solutions, at 25 °c, have been determined spectrophotometrically. to evaluate the ph- absorbance data, a resolution based on the combination of soft-and hard-modeling is applied. the acidity constants of all related equilibria are estimated using the whole spectral fitting of the collected data to an es...

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

The acidity constants of 4-(2-pyridylazo)resorcinol (PAR, Scheme 1) in binary mixtures of methanol–water at 25 ◦C and an ionic strength of 0.1 M have been determined spectrophotometrically. DATa ANalysis (DATAN) program applied for determination of acidity constants. As percent of methanol increases in solvent mixtures the pKa constants also increased. There is linear relationship between acidi...

Accurate prediction of thermodynamic constants of chemical reactions in solution is one of the current challenges in computational chemistry. We report a scheme for predicting stability constants (log β) and pKa values of metal complexes in solution by means of calculating free energies of ligand- and proton-exchange reactions using Density Functional Theory calculations in combination with a c...

: in this work, different levels of theory containing hf, b3lyp, and mp2 with different basis sets such as 6-31g, 6-31g*, 6-311g, 6-311+g, 6-31+g*, 6-31+g are used to predict relative acidity constants of some aniline derivatives. three different kinds of radii containing uahf, bondi, and pauling are used to study how cavity forms change acidity constants. in all cases, dpcm model is used to si...

Recently solution scanometry, as a new, simple, fast, portable, and economic method was introduced for determination of acidity constants of indicator and dyes. In this study, a method was applied for the determination of the acidity constant of p-Rosolic acid (RA) and Bromoxylenol blue (BXB) indicators. The method is based on scanning of Plexiglas® sheet containing colored solutions with a fla...

the stability constants and complexation reaction between l-glutamine, l-arginine andglycine with zn (ii) , co (ii) and ni (ii) were studied potentiometrically in aqueous solution at25° c and μ=0.1 m kno3. the overall stability constants log β´s of all species are obtained bycomputer refinement of ph-volume data using best computer program. several models weretested and the lowest δfit, the bes...