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An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge
Author(s) -
Porwol Luzian,
Kowalski Daniel J.,
Henson Alon,
Long DeLiang,
Bell Nicola L.,
Cronin Leroy
Publication year - 2020
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202000329
Subject(s) - reagent , chemistry , reactivity (psychology) , supramolecular chemistry , azide , aldehyde , amine gas treating , coordination complex , combinatorial chemistry , crystal structure , organic chemistry , catalysis , metal , medicine , alternative medicine , pathology
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(L 1 ) 2 ](ClO 4 ) 2 ( 1 ); [Fe(L 2 ) 2 ](ClO 4 ) 2 ( 2 ); [Co 2 (L 3 ) 2 ](ClO 4 ) 4 ( 3 ); [Fe 2 (L 3 ) 2 ](ClO 4 ) 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.