What Tools and Techniques are Used to Predict Reaction Pathways?
Several tools and techniques are employed to predict reaction pathways in catalysis:
Computational Chemistry: Methods such as Density Functional Theory (DFT) and molecular dynamics simulations are used to model and predict the behavior of molecules during a reaction. Machine Learning: Advanced algorithms can analyze vast datasets to predict reaction outcomes and optimize conditions. Spectroscopy: Techniques like NMR, IR, and X-ray crystallography help in identifying intermediates and transition states in reactions. Kinetic Studies: Experimental data on reaction rates can be used to infer possible pathways and mechanisms.
