Discovery of gigantic molecular nanostructures using a flow reaction array as a search engine

Hong-Ying Zang, Andreu Ruiz de la Oliva, Haralampos N. Miras, Long De-Liang, Roy T. McBurney and Leroy Cronin ()
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Hong-Ying Zang: WestCHEM, School of Chemistry, University of Glasgow
Andreu Ruiz de la Oliva: WestCHEM, School of Chemistry, University of Glasgow
Haralampos N. Miras: WestCHEM, School of Chemistry, University of Glasgow
Long De-Liang: WestCHEM, School of Chemistry, University of Glasgow
Roy T. McBurney: WestCHEM, School of Chemistry, University of Glasgow
Leroy Cronin: WestCHEM, School of Chemistry, University of Glasgow

Nature Communications, 2014, vol. 5, issue 1, 1-8

Abstract: Abstract The discovery of gigantic molecular nanostructures like coordination and polyoxometalate clusters is extremely time-consuming since a vast combinatorial space needs to be searched, and even a systematic and exhaustive exploration of the available synthetic parameters relies on a great deal of serendipity. Here we present a synthetic methodology that combines a flow reaction array and algorithmic control to give a chemical ‘real-space’ search engine leading to the discovery and isolation of a range of new molecular nanoclusters based on [Mo2O2S2]2+-based building blocks with either fourfold (C4) or fivefold (C5) symmetry templates and linkers. This engine leads us to isolate six new nanoscale cluster compounds: 1, {Mo10(C5)}; 2, {Mo14(C4)4(C5)2}; 3, {Mo60(C4)10}; 4, {Mo48(C4)6}; 5, {Mo34(C4)4}; 6, {Mo18(C4)9}; in only 200 automated experiments from a parameter space spanning ~5 million possible combinations.

Date: 2014
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DOI: 10.1038/ncomms4715

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