Complexation of Bi(iii) with 3-mercaptopropionic acid in aqueous solutions: a combined experimental and theoretical study

Abstract

The coordination mode for interactions between Bi(iii) and 3-mercaptopropionic acid has been established by combined experimental and theoretical investigation.

Water-Dispersible Bismuth–Organic Materials with Computed Tomography Contrast Properties

“…The corresponding optical band gaps as calculated by the Tauc plot method are 2.15 and 2.03 eV, respectively. The observed absorption features between 350–450 nm were consistent with S → Bi ligand-to-metal charge-transfer (LMCT) bands. − The optical gaps were narrower than that of the reference material B0 ( E g = 2.28 eV), which was consistent with higher degrees of sulfur substitution around the bismuth nodes. Between B1 and B2 , the slightly narrower optical bandgap of the latter suggests a greater extent of triply substituted bismuth, as would be expected from a reaction conducted in the higher-boiling solvent.…”

Palladium(II) Ion Mediated Disulfide/Thiolate Interconversion: Predicting the Disulfide Group State from First Principles

“…DFT solvation models have been widely used in practice. For instance, the PBE0/Def2-SVP and PBE0/Def2-TZVPP levels of theory with the polarizable continuum model (PCM/SMD) have recently demonstrated high accuracy in the calculations of thermodynamic properties for Bi(III)−2-mercaptoethanesulfonic 26 and Bi(III)−3-mercaptopropionic acids (H 2 MPA) 27 complexes in aqueous solutions.…”

Structural characteristics of amorphous K-Bi citrate (De-Nol) and its aqueous solutions from EXAFS spectra

“…This method is practically the only one that enables the direct determination of parameters of the local atomic environment: interatomic distances, partial coordination numbers of atoms in the environment, environment symmetry, Debye-Waller factors in structures without the long-range order (solutions, amorphous compounds, nanoclusters) [13,14]. The promising application of EXAFS spectroscopy for the investigation of the structure of Bi complexes in solutions has been demonstrated in [15], and recently by authors of this work [16][17][18]. Authors [19] have published the results of a successful use of this method for the study of polynuclear Bi complexes in solution.…”