High-Throughput Discovery of Ferrocene Mechanophores with Enhanced Reactivity and Network Toughening.

ABSTRACT: Mechanophores are molecules that undergo chemical changes in response to mechanical force, offering unique opportunities in chemistry, materials science, and drug delivery. However, many potential mechanophores remain unexplored. For example, ferrocenes are attractive targets as mechanophores due to their combination of high thermal stability and mechanochemical lability. However, the mechanochemical potential of ferrocene derivatives remains dramatically underexplored despite the synthesis of thousands of structurally diverse complexes. Herein, we report the computational, machine learning guided discovery of synthesizable ferrocene mechanophores. We identify over one hundred potential target ferrocene mechanophores with wide-ranging mechanochemical activity and use data-driven computatio

SUBMITTER: Kevlishvili I 

PROVIDER: S-EPMC12550622 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature