Predicting Stability Constants for Terbium(III) Complexes with Dipicolinic Acid and 4-Substituted Dipicolinic Acid Analogues using Density Functional Theory.

ABSTRACT: The relative stability constants of Tb(III) complexes exhibiting binding to a series of 4-substituted analogues of dipicolinic acid (2,6-pyridinedicarboxylic acid) (DPA) were calculated using density functional theory (DFT) with the standard thermodynamic cycle. DFT calculations showed that the strengths of the stability constants were modified by the substituents in the following (decreasing) order: -NH₂ > -OH ∼ -CH₂OH > -imidazole ∼ -Cl ∼ -Br ∼ -H > -F > -I, with the differences among them falling within one to two log units except for -NH₂. Through population and structural analysis, we observed that the -NH₂, -OH, -CH₂OH, and halide substituents can donate electrons via resonance effect to the pyridine ring of DPA while inductively

SUBMITTER: Chen H 

PROVIDER: S-EPMC6906780 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature