Data Science Guiding Analysis of Organic Reaction Mechanism and Prediction.

Advancements in synthetic organic chemistry are closely related to understanding substrate and catalyst reactivities through detailed mechanistic studies. Traditional mechanistic investigations are labor-intensive and rely on experimental kinetic, thermodynamic, and spectroscopic data. Linear free energy relationships (LFERs), exemplified by Hammett relationships, have long facilitated reactivity prediction despite their inherent limitations when using experimental constants or incorporating comprehensive experimental data.