An autonomous chemical robot discovers the rules of supramolecular chemistry without prior knowledge

Porwol, L., Kowalski, D. J., Henson, A. , Long, D.-L. , Bell, N. L. and Cronin, L. (2020) An autonomous chemical robot discovers the rules of supramolecular chemistry without prior knowledge. Angewandte Chemie (International Edition), 59(28), pp. 11256-11261. (doi: 10.1002/anie.202000329) (PMID:32419277) (PMCID:PMC7384156)

[img]
Preview
Text
214971.pdf - Published Version
Available under License Creative Commons Attribution.

2MB

Abstract

We present a chemical discovery robot for the efficient and reliable discovery of supramolecular architectures through the exploration of a huge reaction space exceeding ten billion combinations. The system was designed to search for areas of reactivity found through autonomous selection of the reagent types, amounts, and reaction conditions aiming for combinations that are reactive. The process consists of two parts where reagents are mixed together, choosing from one type of aldehyde, one amine and one azide (from a possible family of two amines, two aldehydes and four azides) with different volumes, ratios, reaction times, and temperatures, whereby the reagents are passed through a copper coil reactor. Next, either cobalt or iron is added, again from a large number of possible quantities. The reactivity was determined by evaluating differences in pH, UV‐Vis, and mass spectra before and after the search was started. The algorithm was focused on the exploration of interesting regions, as defined by the outputs from the sensors, and this led to the discovery of a range of 1‐benzyl‐(1,2,3‐triazol‐4‐yl)‐N‐alkyl‐(2‐pyridinemethanimine) ligands and new complexes: [Fe(L1)2](ClO4)2 (1); [Fe(L2)2](ClO4)2 (2); [Co2(L3)2](ClO4)4 (3); [Fe2(L3)2](ClO4)4 (4), which were crystallised and their structure confirmed by single‐crystal X‐ray diffraction determination, as well as a range of new supramolecular clusters discovered in solution using high‐resolution mass spectrometry.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Henson, Dr Alon and Bell, Dr Nicola and Porwol, Luzian and Long, Dr Deliang and Cronin, Professor Lee and Kowalski, Mr Daniel
Authors: Porwol, L., Kowalski, D. J., Henson, A., Long, D.-L., Bell, N. L., and Cronin, L.
College/School:College of Science and Engineering
College of Science and Engineering > School of Chemistry
Journal Name:Angewandte Chemie (International Edition)
Publisher:Wiley
ISSN:1433-7851
ISSN (Online):1521-3773
Published Online:19 April 2020
Copyright Holders:Copyright © 2020 The Authors
First Published:First published in Angewandte Chemie (International Edition) 59(28): 11256-11261
Publisher Policy:Reproduced under a Creative Commons License

University Staff: Request a correction | Enlighten Editors: Update this record

Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
3026673DSynth: Design and fabrication of cartridges for digital chemical synthesisLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/S017046/1Chemistry
303747Digital-Chemical-Robotics for Translation of Code to Molecules and Complex Chemical SystemsLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/S019472/1Chemistry
301241Ultra-Reduced Polyoxometalates as Electron-Coupled-Proton-Systems for Energy StorageLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/R020914/1Chemistry
303498Combining Chemical Robotics and Statistical Methods to Discover Complex Functional ProductsLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)RG 90462 (EP/R009902/1)Chemistry
300591Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to ApplicationLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/R01308X/1Chemistry
301576ISFC Wave 1: High Energy Density Capacitors Manufactured with Optoelectronic Tweezers (CapOET)Steven NealeEngineering and Physical Sciences Research Council (EPSRC)EP/R020892/1ENG - Systems Power & Energy
300451Optimising decentralised low-cost wastewater infrastructure by managing the microbesWilliam SloanEngineering and Physical Sciences Research Council (EPSRC)EP/P029329/1ENG - Infrastructure & Environment
190796Programmable 'Digital' Synthesis for Discovery and Scale-up of Molecules, Clusters and NanomaterialsLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/L023652/1Chemistry
190641Synthetic Biology applications to Water Supply and RemediationSteven BeaumontEngineering and Physical Sciences Research Council (EPSRC)EP/K038885/1Research and Innovation Services
172151SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate ClustersLeroy CroninEuropean Research Council (ERC)670467Chemistry