Several experimental and theoretical techniques are employed to identify elementary steps:
Experimental Techniques
1. Spectroscopic Methods: Techniques like FTIR, NMR, and X-ray absorption spectroscopy provide insights into the structure of intermediates and transition states. 2. Kinetic Studies: Monitoring reactant and product concentrations over time helps in understanding the reaction rate laws and identifying intermediate species. 3. Isotopic Labeling: Substituting atoms with their isotopes can help trace the pathway of atoms through the reaction mechanism.
Theoretical Techniques
1. Density Functional Theory (DFT): This computational method provides detailed information about the electronic structure of intermediates and transition states. 2. Molecular Dynamics (MD): Simulations that track the time evolution of a system of atoms or molecules, providing dynamic information about the reaction pathways.
