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

Area of Science:

• Inorganic Chemistry
• Materials Science
• Nanotechnology

Background:

• Discovering large molecular nanostructures, such as coordination and polyoxometalate clusters, is challenging due to the vast search space and reliance on serendipity.
• Systematic exploration of synthetic parameters for these complex structures is often time-consuming and inefficient.

Purpose of the Study:

• To develop an automated synthetic methodology for the efficient discovery and isolation of novel molecular nanoclusters.
• To create a chemical 'real-space' search engine capable of navigating extensive combinatorial parameter spaces.

Main Methods:

• Utilized a flow reaction array combined with algorithmic control to create a high-throughput experimental platform.
• Employed a systematic approach to explore a parameter space of approximately 5 million combinations.

Main Results:

• Successfully discovered and isolated six new nanoscale cluster compounds based on [Mo(2)O(2)S(2)](2+)-building blocks.
• These new clusters incorporate fourfold (C4) or fivefold (C5) symmetry templates and linkers.
• Achieved this discovery in only 200 automated experiments, demonstrating significant efficiency gains.

Conclusions:

• The developed synthetic methodology and chemical search engine drastically accelerate the discovery of complex molecular nanostructures.
• This approach overcomes the limitations of traditional methods, reducing the role of serendipity in nanocluster synthesis.
• Paves the way for more efficient exploration of chemical space in the synthesis of advanced materials.