Mechanistic insights can be obtained through various experimental and computational methods:
1. Spectroscopic Techniques: Techniques like NMR, IR, and X-ray absorption spectroscopy can provide information about the structure of intermediates and the environment of the active site. 2. Kinetic Studies: By studying the reaction rates under different conditions, one can infer the sequence of steps in a catalytic cycle. 3. Isotope Labeling: Using isotopically labeled substrates can help track the movement of atoms through the reaction mechanism. 4. Computational Chemistry: Methods such as density functional theory (DFT) and molecular dynamics simulations can predict the structures of transition states and intermediates, and calculate reaction energy profiles.
