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Phys.org — Chemistry · September 15, 2026

Robots and AI uncover unexpected pathway in classic 135-year-old chemical reaction

ChemistryMaterials Science
THE AI ANGLE
Mechanistic analysis and reaction network reconstruction

Researchers coupled automated robotics with chemical AI to map 960 condition sets for the 135-year-old Biginelli reaction, discovering a previously unknown pseudo-seven-component pathway yielding complex bicyclic structures. The resulting molecules display notable materials properties, including spontaneous supramolecular assembly and rare metal-programmable chiral self-sorting mediated by zinc or barium ions. This approach demonstrates how exploring reaction hyperspace can uncover novel mechanistic pathways and functional scaffolds within long-established chemical transformations.

THE TEACHING ANGLE
Instructors can use this study to challenge the textbook view of reactions as fixed, single-equation transformations, illustrating instead how mapping reaction networks can uncover unexpected mechanisms and responsive supramolecular properties.

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