High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design

20 May 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The use of unsymmetrical components in metallo-supramolecular chemistry allows for low-symmetry architectures with anisotropic cavities toward guest-binding with high specificity and affinity. Unsymmetrical ditopic ligands mixed with Pd(II) have the potential to self-assemble into reduced symmetry Pd2L4 metallo-architectures. Mixtures of isomers can form, however, resulting in potentially undesirable heterogeneity within a system. Therefore it is paramount to be able to design components that preferentially form a single isomer. Previous data suggested that computational methods could predict with reasonable accuracy whether unsymmetrical ligands would preferentially self-assemble into a single isomer under constraints of geometrical mismatch. We successfully apply a collaborative computational and experimental workflow to mitigate costly trial-and-error synthetic approaches. Our low-cost computational workflow rapidly constructs new unsymmetrical ligands (and Pd2L4 cage isomers) and ranks their likelihood for forming cis-Pd2L4 assemblies. From this narrowed search space, we successfully synthesised four new low-symmetry, cis-Pd2L4 cages, with cavities of different shapes and sizes.


metallosupramolecular cages
low-symmetry ligand
Materials Discovery

Supplementary materials

Tarzia2021 ESI

Supplementary weblinks


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.