Supramolecular\nCatalyzed Cascade Reduction of Azaarenes\nInterrogated via Data Science

Catalysis of multicomponent\ntransformations requires controlled\nassembly of reactants within the active site. Supramolecular scaffolds\npossess synthetic microenvironments that enable precise modulation\nover noncovalent interactions (NCIs) engaged by reactive, encapsulated\nspecies. While molecular properties that describe the behavior of\nsingle guests in host cavities have been studied extensively, multicomponent\ntransformations remain challenging to design and deploy. Here, simple\nunivariate regression and threshold analyses are employed to model\nreactivity in a cascade reduction of azaarenes catalyzed by water-soluble\nmetal organic cages. Yield and stereoselectivity models help deduce\nunknown mechanisms of reactivity by the multicomponent, host–guest\ncomplexes. Furthermore, a comprehensive model is established for NCIs\ndriving stereoselectivity in the reported host–guest adducts.