Spectrophotometric Determination of the First Hydrolysis Constant of Praseodymium (III)

The protonation state of lanthanide-ligand complexes, or lanthanide-containing porous materials, with many Brønsted acid sites can change due to proton loss/gain reactions with water or other heteroatomcontaining compounds. Consequently, variations in the protonation state of lanthanide-containing species affect their molecular structure and desired properties. Lanthanide(III) aqua ions undergo hydrolysis and form hydroxides; they are the best characterized lanthanide-containing species with multiple Brønsted acid sites. We employed constrained ab initio molecular dynamics simulations and electronic structure calculations to determine all acidity constants of the lanthanide(III) aqua ions solely from computation. The first, second, and third acidity constants of lanthanide(III) aqua ions were predicted, on average, within 1.2, 2.5, and 4.7 absolute pK a units from experiment, respectively. A table includes our predicted pK a values alongside most experimentally measured pK a values known to date. The approach presented is particularly suitable to determine the Brønsted acidity of lanthanide-containing systems with multiple acidic sites, including those whose measured acidity constants cannot be linked to specific acid sites.

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Computational Prediction of All Lanthanide Aqua Ion Acidity Constants

Shiery

Cooper

Cantú

2021

Inorg. Chem.

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Hydrolysis of Trivalent Holmium in Aqueous Solutions of 2 M Ionic Strength by Spectrophotometric and Potentiometric Methods

Hernández-García¹,

López-González²,

Rojas-Hernándéz³

2015

AMPC

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The first hydrolysis constants of trivalent holmium in 2 M NaClO4 and 2 M NaCl at 303 K and in CO2 free conditions were determined. The pCH borderlines of precipitation and first hydrolysis were determined by means of a spectrophotometric method and last one with the program SQUAD. Independently, the stability constant for the first hydrolytic species was determined, by means of potentiometric pH titrations whose data were treated with the program SUPERQUAD. The hydrolysis constants obtained were: β 1,H * = − ±. These values attained by both methods are the same. The log10β1,Cl constants for the species HoCl 2+ was also calculated for 2 M ionic strength and 303 K from the hydrolysis constant obtained in both perchlorate and chloride media. This value was logβ1,Cl = −0.56.

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Spectrophotometric Determination of the First Hydrolysis Constant of Praseodymium (III)

Cited by 2 publications

References 13 publications

Computational Prediction of All Lanthanide Aqua Ion Acidity Constants

Computational Prediction of All Lanthanide Aqua Ion Acidity Constants

Hydrolysis of Trivalent Holmium in Aqueous Solutions of 2 M Ionic Strength by Spectrophotometric and Potentiometric Methods

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