Topological prediction of palladium coordination cages.

ABSTRACT: The preparation of functionalized, heteroleptic Pd _x L_2x coordination cages is desirable for catalytic and optoelectronic applications. Current rational design of these cages uses the angle between metal-binding (∠B) sites of the di(pyridyl)arene linker to predict the topology of homoleptic cages obtained via non-covalent chemistry. However, this model neglects the contributions of steric bulk between the pyridyl residues-a prerequisite for endohedrally functionalized cages, and fails to rationalize heteroleptic cages. We describe a classical mechanics (CM) approach to predict the topological outcomes of Pd _x L_2x coordination cage formation with arbitrary linker combinations, accounting for the electronic

SUBMITTER: Poole DA 

PROVIDER: S-EPMC8162455 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature