Singlet machine learning photodynamics reveal competing inversion paths of methylated cyclooctatetrathiophene

Key Points

• This research explores the mechanisms of stereochemical inversion in a specific methylated cyclooctatetraene derivative.
• Used machine-learning nonadiabatic molecular dynamics for analysis.
• Conducted minimum energy path calculations to identify dominant pathways.
• Examined methylated thiophene-fused cyclooctatetraene (MeCOTh) inversion reactions.
• Identified multiple competing inversion pathways for MeCOTh.
• Determined pseudo-dominant pathway through energy calculations.
• Revealed insights into the role of inversion in molecular photodynamics.