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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Chemical Physics

Background:

  • The Molecules-in-Molecules (MIM) approach is established for studying large molecular systems.
  • Previous MIM applications focused on static properties like energies and geometries.
  • Multistep reactions present challenges due to changing fragmentation schemes.

Purpose of the Study:

  • To develop a protocol for studying potential energy profiles of multistep chemical reactions using MIM.
  • To address discontinuities in potential energy curves arising from changing fragmentation schemes.
  • To ensure accurate energy barriers for each step in complex reactions.

Main Methods:

  • Adapting the MIM fragmentation scheme based on bonding changes in each reaction step.
  • Treating reactants, transition states, and products consistently within each step.
  • Implementing a systematic procedure to correct discontinuities between steps for continuous potential energy curves.

Main Results:

  • The modified MIM protocol yields continuous potential energy curves for multistep reactions.
  • Activation energies for individual steps are accurately preserved.
  • The method allows for high-level theoretical calculations at a reasonable computational cost.

Conclusions:

  • The proposed MIM protocol provides a robust method for calculating accurate potential energy profiles of complex, multistep reactions.
  • This approach enables the study of large molecular systems with improved computational efficiency.
  • The corrected MIM curves offer a reliable representation of reaction pathways.