Abstract
We introduce two new tools for the analysis of bond forming/breaking processes taking place during catalytic reactions, the Unified Reaction Valley Approach (URVA) and the Local Mode Analysis (LMA), both being based on vibrational spectroscopy. We discuss how URVA and LMA complement currently used computational approaches and provide valuable insights into catalytic processes, supporting current design efforts aiming at more efficient and environmentally friendly catalysts. Three examples are presented; Au-catalyzed [3,3]-sigmatropic rearrangement of allyl acetate, Re-catalyzed CO2 cycloaddition to epoxides, and α-ketoamide inhibitors for SARS-CoV-2 main protease. We hope that URVA and LMA will become routinely applied tools in computational catalysis and also enter the classroom.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
