A combined experimental and computational exploration of heteroleptic cis-Pd2L2L’2 coordination cages through geometric complementarity
Author(s)
Type
Journal Article
Abstract
Heteroleptic (mixed-ligand) coordination cages are of interest as host systems with more structurally and functionally complex cavities than homoleptic architectures. The design of heteroleptic cages, however, is far from trivial. In this work, we experimentally probed the self-assembly of Pd(II) ions with binary ligand combinations in a combinatorial fashion to search for new cis-Pd2L2L’2 heteroleptic cages. A hierarchy of computational analyses was then applied to these systems with the aim of elucidating key factors for rationalising self-assembly outcomes. Simple and inexpensive geometric analyses were shown to be effective in identifying complementary ligand pairs. Preliminary results demonstrated the viability of relatively rapid semi-empirical calculations for predicting the topology of thermodynamically favoured assemblies with rigid ligands, whilst more flexible systems proved challenging. Stemming from this, key challenges were identified for future work developing effective computational forecasting tools for self-assembled metallo-supramolecular systems.
Date Issued
2025-01-02
Date Acceptance
2024-10-01
Citation
Chemistry: A European Journal, 2025, 31 (1)
ISSN
0947-6539
Publisher
Wiley
Journal / Book Title
Chemistry: A European Journal
Volume
31
Issue
1
Copyright Statement
© 2024 The Author(s). Chemistry - A European Journal published by Wiley-VCH GmbH This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/39462213
Subjects
BINDING
Chemistry
Chemistry, Multidisciplinary
Computational screening
Coordination cage
DYNAMICS
EFFICIENT
ENCAPSULATION
EXTENSION
FUNCTIONALS
Heteroleptic
High-throughput
METAL-COMPLEXES
Physical Sciences
PROGRAM
Science & Technology
SELF-ASSEMBLED PD2L4
Self-assembly
UNIVERSAL FORCE-FIELD
Publication Status
Published
Coverage Spatial
Germany
Article Number
e202403336
Date Publish Online
2024-10-27