Application of Aminopolycarboxylic Complexes of V(IV) in Catalytic Adsorptive Stripping Voltammetry of Germanium

Królicka, Agnieszka; Zarębski, Jerzy; Bobrowski, Andrzej

doi:10.3390/chemosensors10010036

Cited by 1 publication

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“…The chelation and dechelation of APC complexes have been proposed as a novel green approach for heavy metal capture. However, the reactivity of heavy metals with the APC complexes is still the subject of several investigations. − …”

Section: Introductionmentioning

confidence: 99%

Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic–Metal Complexes

Redjem

Lakehal

et al. 2022

Inorg. Chem.

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In the present work, we have calculated several density functional theory (DFT) reactivity descriptors for the aminopolycarboxylate (APC) acids at the B3LYP/ 6311++G (d,p) levels of theory, aiming to analyze their reactivity. Reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and condensed Fukui function local indices have been determined to predict the reactivity of APCs. The influence of the solvent was taken into account by employing the CPCM model. The results indicate that the solvation slightly modifies the tendency of the reactivity of the APCs studied. On the other hand, we applied a global and local charge-transfer partitioning model, which introduces two charge-transfer channels [one for accepting electrons (electrophilic) and another for donating one (nucleophilic)] to the complexation reaction of a set of APC acids with transition metals (Mn, Co, and Ni targets enlarged by Fe, Cu, and Zn). The correlation between the charges obtained for the interaction between APC acids and transition metal stability constants provides support for their interpretation as measures of the electrophilicity and nucleophilicity of a chemical species and, at the same time, allows one to describe the donation and backdonation processes in terms of the DFT of chemical reactivity. Also, the application of dual descriptors for these acids provides valuable information concerning the atoms in the reactants playing the most important roles in the reaction, thus helping to improve our understanding of the reaction under study.

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