Imperial College London
Portrait Picture

ProfessorKimJelfs

Faculty of Natural Sciences, Department of Chemistry

Professor in Computational Materials Chemistry
 
 
 
//

Contact

 

+44 (0)20 7594 3438k.jelfs Website

 
 
//

Location

 

207AMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Tarzia:2021:10.1002/anie.202106721,
author = {Tarzia, A and Lewis, J and Jelfs, KE},
doi = {10.1002/anie.202106721},
journal = {Angewandte Chemie International Edition},
pages = {20879--20887},
title = {Highthroughput computational evaluation of low symmetry Pd2L4 cages to aid in system design},
url = {http://dx.doi.org/10.1002/anie.202106721},
volume = {60},
year = {2021}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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 Pd 2 L 4 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 Pd 2 L 4 cage isomers) and ranks their likelihood for forming cis -Pd 2 L 4 assemblies. From this narrowed search space, we successfully synthesised four new low-symmetry, cis -Pd 2 L 4 cages, with cavities of different shapes and sizes.
AU  - Tarzia,A
AU  - Lewis,J
AU  - Jelfs,KE
DO  - 10.1002/anie.202106721
EP  - 20887
PY  - 2021///
SN  - 1433-7851
SP  - 20879
TI  - Highthroughput computational evaluation of low symmetry Pd2L4 cages to aid in system design
T2  - Angewandte Chemie International Edition
UR  - http://dx.doi.org/10.1002/anie.202106721
UR  - https://onlinelibrary.wiley.com/doi/10.1002/anie.202106721
UR  - http://hdl.handle.net/10044/1/90404
VL  - 60
ER  -
Download