Mechanophores are stimuli-responsive molecules that can show chemical transformations by external mechanical force. A force-induced cleavage of weak bonds can take place at these mechanophores. As an attractive mechanophore moiety, ferrocene has shown a new opportunity in mechanochemistry. The bond dissociation energy (BDE) of Fe-Cp is reported up to 91 kcal/mol, close to the covalent C−C bond. Even though ferrocene is highly stable, it shows selective chain scission under ultrasonication. We show that metallocene is an effective mechanophore in the polymer system. DFT calculation performed with constrained geometry simulates external force (COGEF) is well correlated with experimental results. We further expand the metallocene mechanochemistry to ruthenocene. Computational and experimental mechanistic studies show similarities and significant differences in the mechanochemistry of the two mechanophores. In this presentation, we will present mechanistic insights on the metallocene mechanochemistry.

Mechanochemistry of metallocene-containing polymers

ACS Spring Meeting 2021

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