Imperial College London
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ProfessorKimJelfs

Faculty of Natural Sciences, Department of Chemistry

Professor in Computational Materials Chemistry
 
 
 
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Contact

 

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

 
 
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Location

 

207AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Tarzia:2021:10.1002/ange.202106721,
author = {Tarzia, A and Lewis, JEM and Jelfs, KE},
doi = {10.1002/ange.202106721},
journal = {Angewandte Chemie},
pages = {21047--21055},
title = {Highthroughput computational evaluation of low symmetry Pd            <sub>2</sub>            L            <sub>4</sub>            Cages to Aid in System Design**},
url = {http://dx.doi.org/10.1002/ange.202106721},
volume = {133},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Unsymmetrical ditopic ligands can self-assemble into reduced-symmetry Pd2L4 metallo-cages with anisotropic cavities, with implications for high specificity and affinity guest-binding. Mixtures of cage isomers can form, however, resulting in undesirable system heterogeneity. 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 single cage isomers under constraints of geometrical mismatch. We successfully apply a collaborative computational and experimental workflow to mitigate costly trial-and-error synthetic approaches. Our rapid computational workflow constructs unsymmetrical ligands and their Pd2L4 cage isomers, ranking the likelihood for exclusively forming cis-Pd2L4 assemblies. From this narrowed search space, we successfully synthesised four new, low-symmetry, cis-Pd2L4 cages.
AU  - Tarzia,A
AU  - Lewis,JEM
AU  - Jelfs,KE
DO  - 10.1002/ange.202106721
EP  - 21055
PY  - 2021///
SN  - 0044-8249
SP  - 21047
TI  - Highthroughput computational evaluation of low symmetry Pd            <sub>2</sub>            L            <sub>4</sub>            Cages to Aid in System Design
T2  - Angewandte Chemie
UR  - http://dx.doi.org/10.1002/ange.202106721
UR  - https://onlinelibrary.wiley.com/doi/10.1002/ange.202106721
UR  - http://hdl.handle.net/10044/1/99002
VL  - 133
ER  -
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