Solubility measurements and thermodynamic modelling of organoaluminum supported by unsymmetrical β-diketimine ligand

Organoaluminum supported by unsymmetrical β-diketimine ligands had special spatial and electronic effects. They were widely used in organic transformation, medicinal chemistry, and catalysis. Surveys the solubility of LH (1) and LAlⁱBu₂ (2) in four pure solvents by the static analysis. The solubility data were correlated by seven thermodynamic models. All models demonstrated excellent fitting effect (absolute relative deviation (ARD) < 3 %, root mean square deviation (RMSD) < 0.01 %). For LAlⁱBu₂ (2), Hirshfeld surface analysis was used to visualize the intermolecular interactions, and the simulation result showed that H···H contacts dominated major contact interactions. Further, the apparent thermodynamic functions were derived. It showed that, under the experimental conditions, the dissolution process of LH (1) and LAlⁱBu₂ (2) was endothermic and entropy-driven. The results of the experiment have important implications for catalytic reactions and purification operations and the design of LH (1) and LAlⁱBu₂ (2) in industrial production.