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Finding mechanochemical pathways and barriers without transition state search.

Stanislav M Avdoshenko1, Dmitrii E Makarov1

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This study introduces a deterministic method to find transition states in covalent mechanochemistry, overcoming limitations of chemical intuition for designing novel mechanophores and predicting reaction pathways under mechanical stress.

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Area of Science:

  • Computational Chemistry
  • Mechanochemistry
  • Materials Science

Background:

  • Covalent mechanochemistry utilizes mechanical stress on molecules (mechanophores) to drive reactions.
  • Predicting reaction pathways and designing mechanophores requires finding transition states on force-deformed potential energy surfaces (PESs).
  • Current methods often rely on chemical intuition, which can be unreliable for mechanical stress effects.

Purpose of the Study:

  • To develop a fully deterministic method for identifying mechanochemically relevant transition states and reaction pathways.
  • To enable rational design of mechanophores and accurate prediction of their behavior under mechanical force.
  • To provide a general approach for finding transition states using fictitious forces.

Main Methods:

  • Application of catastrophe theory to analyze molecular potential energy surfaces under mechanical force.
  • Identifying critical forces where stable structures destabilize and coalesce with transition states.
  • Tracking transition state evolution with force to map reaction paths and predict force-dependent reaction barriers.

Main Results:

  • A deterministic method for finding transition states in mechanochemistry was developed.
  • The approach analytically deduces transition state structures near critical forces.
  • The complete force dependence of reaction barriers can be predicted.

Conclusions:

  • The developed method offers a robust alternative to intuition-based approaches for mechanochemical research.
  • This approach facilitates the design and prediction of mechanophore behavior.
  • The method has potential applications beyond mechanochemistry for general transition state identification.