Automated input structure generation for single-ended reaction path optimizations

Area of Science:

• Computational Chemistry
• Chemical Reaction Dynamics
• Process Automation

Background:

• Automated reaction network exploration is hindered by unreliable transition-state (TS) searches.
• Manual intervention is often required due to frequent TS search failures, increasing time and errors.

Purpose of the Study:

• To develop a robust technique for generating optimal input structures for automated TS searches.
• To enhance the reliability and efficiency of computational chemistry workflows.

Main Methods:

• Generating input structures via spatial alignment and stepwise torsional rotations of reactants.
• Ranking generated structures based on geometric criteria to ensure proper atomic alignment and minimize steric hindrance.
• Utilizing single-ended reaction path optimization algorithms for TS searches.

Main Results:

• The developed procedure provides suitable input structures for TS searches within seconds.
• Significantly improves the robustness of automated TS searches.
• Successfully tested on diverse chemical reaction examples.

Conclusions:

• The new method enhances the automation of reaction network exploration by providing reliable inputs for TS searches.
• Reduces manual effort and accelerates computational chemistry studies.
• Applicable in industrial settings for daily use.