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Competition between Orbitals and Stress in Mechanochemistry


  • This work was funded by the Natural Sciences and Engineering Research Council (NSERC) of Canada. Computing resources were provided by SHARCNET and HPCVL.


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Stress test: Quantum chemical methods were used to study how subjecting molecules to mechanical stresses (see picture; Fext is an external force) can overcome the Woodward–Hoffmann (WH) rules. The results show that applied stresses do not alter the electronic structure (as is the case for irradiation) but rather render the WH rules secondary to mechanochemical factors that favor progression to the products.

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