Self‐Assembly Process of a Pd₂L₄ Capsule: Steric Interactions between Neighboring Components Favor the Formation of Large Intermediates

Abstract

The effect of molecular interactions between the components on the self-assembly process of Pd L structures was investigated by a H NMR-based quantitative approach (QASAP: quantitative analysis of self-assembly process). Although the self-assembly of the Pd L cage without interactions between the bent ligands took place, mainly producing small intermediates, the self-assembly of the Pd L capsule composed of bent ligands with anthracene panels tends to produce large intermediates containing more components than the capsule. This is ascribed to steric interactions between the panels.

Theoretical and computational methodologies for understanding coordination self-assembly complexes

“…In 2014, Hiraoka and co-workers developed QASAP (quantitative analysis of self-assembly process), a method for clarifying the reaction process of coordination self-assembly consisting of a metal ion M and a multitopic ligand L. [73][74][75] QASAP was established as an experimental method to follow the reaction process of self-assembling complexes via tracking the time evolution of the average composition of the transiently formed intermediates in complex reactions, and has been used to elucidate the reaction process of coordination self-assembly of M m L n -type complexes with over 20 different geometric structures. [76][77][78][79][80][81][82][83][84][85][86][87][88][89][90][91][92][93][94] Any intermediates of the coordination selfassembly can be indicated by M a L b X c (a, b, and c are 0 or positive integer, and note that the valence of ion is omitted here). QASAP focuses on the following two quantities calculated from a, b, and c,…”