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| - In Search of the Bailar and Rây−Dutt Twist Mechanisms That RacemizeChiral Trischelates: A Computational Study of ScIII, TiIV, CoIII, ZnII, GaIII,and GeIV Complexes of a Ligand Analogue of Acetylacetonate
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| - Two nondissociative processes, a Bailar twist that proceeds through a transition state of D3h symmetry and aRây−Dutt twist mechanism that proceeds through a transition state of C2v symmetry, as well as dissociative/associative processes are potential mechanisms by which the enantiomeric forms of chiral metal trischelates canbe interconverted. We have applied density functional theory to locate the stationary points for metal trischelatesof a β-diketonate ligand analogue that interconvert Δ and Λ forms via one or both of these nondissociative pathways.Although many two-dimensional static representations of the Bailar and Rây−Dutt twist mechanisms can be foundin the chemical literature (of the type shown in Figure 1), in this communication, we present our results in the formof interactive three-dimensional animations as a means of enhancing the scientific perception of these fluxionalprocesses.
- A density functional theory investigation of the mechanism for nondissociative ligand exchange in metal trischelates shows that both Bailar and Rây−Dutt processes can coexist and that the latter is slightly favored when the ligand is the demethylated analogue of acetylacetonate.
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