Several techniques are employed in molecular design for catalysis:
1. Computational Chemistry: Computational tools enable the prediction and simulation of molecular structures and reaction mechanisms. Techniques such as density functional theory (DFT) offer insights into the electronic properties of catalysts.
2. X-ray Crystallography: This technique provides detailed information about the three-dimensional arrangement of atoms within a catalyst, aiding in the understanding of structure-activity relationships.
3. Spectroscopy: Methods such as infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy help in characterizing catalysts and understanding their behavior under reaction conditions.
4. Synthetic Chemistry: This involves the actual construction of catalyst molecules, using techniques like ligand design to modify the catalyst's environment.
