Automatic Reaction Pathway Search via Combined Molecular Dynamics and Coordinate Driving Method

Area of Science:

• Computational Chemistry
• Chemical Reaction Dynamics
• Theoretical Chemistry

Background:

• Predicting chemical reaction pathways is crucial for understanding and designing chemical processes.
• Existing methods may struggle with complex reactions involving multiple steps or conformational flexibility.

Purpose of the Study:

• To introduce and validate a novel combined molecular dynamics and coordinate driving (MD/CD) method.
• To enable automated searching of multistep reaction pathways for chemical reactions.
• To provide an efficient and cost-effective theoretical tool for complex reaction analysis.

Main Methods:

• The molecular dynamics (MD) method explores conformational space at the molecular mechanics (MM) or semiempirical quantum mechanical (QM) level.
• The modified coordinate driving (CD) method constructs reaction pathways from representative conformers.
• The combined MD/CD approach was applied to model and complex chemical reactions.

Main Results:

• The MD/CD method demonstrated comparable performance to existing methods in finding low-energy pathways for model reactions.
• Accurate prediction of torquoselectivity was achieved for the electrocyclic reaction of benzocyclobutene-7-carboxaldehyde.
• Eight reaction channels and distinct stereo- and regioselective products were predicted for an intramolecular Diels-Alder reaction.

Conclusions:

• The MD/CD method is a robust approach for automatically searching reaction pathways.
• This method offers a cost-effective and efficient solution for investigating complex chemical reactions.
• The MD/CD method has the potential to significantly advance theoretical chemical research.