A Combined Experimental and Computational Exploration of Heteroleptic cis‐Pd2L2L’2 Coordination Cages through Geometric Complementarity DOI Creative Commons
Andrew Tarzia,

Wentao Shan,

Víctor Posligua

et al.

Chemistry - A European Journal, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 27, 2024

Abstract Heteroleptic (mixed‐ligand) coordination cages are of interest as host systems with more structurally and functionally complex cavities than homoleptic architectures. The design heteroleptic cages, however, is far from trivial. In this work, we experimentally probed the self‐assembly Pd(II) ions binary ligand combinations in a combinatorial fashion to search for new cis ‐Pd 2 L L’ cages. A hierarchy computational analyses was then applied these aim elucidating key factors rationalising outcomes. Simple inexpensive geometric were shown be effective identifying complementary pairs. Preliminary results demonstrated viability relatively rapid semi‐empirical calculations predicting topology thermodynamically favoured assemblies rigid ligands, whilst flexible proved challenging. Stemming this, challenges identified future work developing forecasting tools self‐assembled metallo‐supramolecular systems.

Language: Английский

Formation of a low-symmetry Pd8 molecular barrel employing a hetero donor tetradentate ligand, and its use in the binding and extraction of C70 DOI Creative Commons

Dharmraj Prajapati,

Jack K. Clegg, Partha Sarathi Mukherjee

et al.

Chemical Science, Journal Year: 2024, Volume and Issue: 15(31), P. 12502 - 12510

Published: Jan. 1, 2024

A tetradentate ligand with two different donor groups gave unsymmetrical molecular barrel UNMB via self-assembly. The stronger binding affinity of towards C 70 over 60 was used to extract from a mixture /C in high purity.

Language: Английский

Citations

2
Two pyrene-based cagearene constitutional isomers: synthesis, separation, and host–guest chemistry DOI
Yating Li, Shang Li, Mengbin Wang

et al.

Organic Chemistry Frontiers, Journal Year: 2024, Volume and Issue: 11(18), P. 4992 - 4996

Published: Jan. 1, 2024

Herein we successfully synthesize two pyrene-based cagearene constitutional isomers and separate them to investigate their host–guest properties.

Language: Английский

Citations

0
A Combined Experimental and Computational Exploration of Heteroleptic cis‐Pd2L2L’2 Coordination Cages through Geometric Complementarity DOI Creative Commons
Andrew Tarzia,

Wentao Shan,

Víctor Posligua

et al.

Chemistry - A European Journal, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 27, 2024

Abstract Heteroleptic (mixed‐ligand) coordination cages are of interest as host systems with more structurally and functionally complex cavities than homoleptic architectures. The design heteroleptic cages, however, is far from trivial. In this work, we experimentally probed the self‐assembly Pd(II) ions binary ligand combinations in a combinatorial fashion to search for new cis ‐Pd 2 L L’ cages. A hierarchy computational analyses was then applied these aim elucidating key factors rationalising outcomes. Simple inexpensive geometric were shown be effective identifying complementary pairs. Preliminary results demonstrated viability relatively rapid semi‐empirical calculations predicting topology thermodynamically favoured assemblies rigid ligands, whilst flexible proved challenging. Stemming this, challenges identified future work developing forecasting tools self‐assembled metallo‐supramolecular systems.

Language: Английский

Citations

0