Supplementary Materials

Experimentally realized mechanochemistry distinct from force accelerated scission of loaded bonds

Sergey Akbulatov, Yancong Tian, Zhen Huang, Timothy J. Kucharski, Qing-Zheng Yang, Roman Boulatov

Materials/Methods, Supplementary Text, Tables, Figures, and/or References

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  • Materials and Methods
  • Supplementary Text
  • Figs. S1 to S23
  • Tables S1 to S17
  • Equations S1 to S25
  • NMR Spectra
  • Caption for Data S1
  • References
Data S1
Key calculated parameters of key stationary points of reactions 1a-c and reactions 2a-b for all homologues (Fig. 1 in main text, n=0-2) as a function of applied force, ƒ; (ƒs) and (ƒO…O) are ensembleaverage restoring forces of the scissile bond and the O…O coordinate (the latter defined by the arrows in Fig. 1, main text), respectively. For multibarrier reactions (reactions 2a-b), ΔΔGƒ are the free energies of the transition states or the intermediates stretched by force ƒ relative to that of the reactants coupled to the same force (plus the nucleophile) and ΔΔG‡ƒ is the reaction activation free energy under force ƒ minus that in the absence of force.