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Unveiling Solvent Effects on β-Scissions through Metadynamics and Mean Force Integration.

Francesco Serse1, Antoniu Bjola2, Matteo Salvalaglio2

  • 1Department of Chemistry Materials and Chemical Engineering, Politecnico di Milano, Piazza Leonardo da Vinci 32, Milan 20133, Italy.

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|July 3, 2024
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Summary
This summary is machine-generated.

This study presents a new method to predict chemical reaction rates in solvents. The approach accurately calculates kinetic rate constants for butyl acrylate reactions in various solvents, improving upon gas-phase predictions.

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Area of Science:

  • Computational Chemistry
  • Chemical Kinetics
  • Molecular Dynamics

Background:

  • Understanding solvent effects is crucial for accurate chemical kinetics.
  • Previous gas-phase calculations often fail to match experimental liquid-phase reaction rates.

Purpose of the Study:

  • To develop and validate a methodology for investigating solvent effects on chemical reaction kinetics.
  • To apply the new method to the β-scission of butyl acrylate (BA) dimer in different solvents.

Main Methods:

  • Combining accelerated molecular dynamics and mean force integration.
  • Utilizing a hybrid quantum mechanics/molecular mechanics (QM/MM) approach with explicit solvent modeling.

Main Results:

  • Solvation in polar (water) and nonpolar (xylene, BA monomer) solvents reduces the activation free energy barrier by ~4 kcal/mol.
  • The pre-exponential factor was decreased two-fold in the studied solvents.
  • Computed kinetic rate constants closely match experimental measurements, outperforming gas-phase calculations.

Conclusions:

  • The developed methodology accurately predicts liquid-phase kinetic rate constants.
  • This approach shows significant potential for studying polymerization and depolymerization processes.