Computational Insights into Catalytic Transformations, Volume 75 in the Advances in Catalysis series, highlights new advances in the field, with this new volume presenting interesting chapters on topics including Quantum Chemical Investigations on Electrophilic F/CF3/SCF3 Transfer Hypervalent Iodine Reagents, Combining DFT and experimental studies in enantioselective catalysis. From rationalization to prediction, Molecular Modelling of encapsulation and reactivity within metallocages, On the role of computational chemistry in the design of artificial metalloenzymes, and Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalates.

Table of Contents:

1. Quantum Chemical Investigations on Electrophilic F/CF3/SCF3 Transfer Hypervalent Iodine Reagents
Fahmi Himo and Maria Biosca
2. Combining DFT and experimental studies in enantioselective catalysis. From rationalization to prediction
Montserrat Diéguez, Oscar P?mies and Maria Biosca
3. Molecular Modelling of encapsulation and reactivity within metallocages
Gregori Ujarque, Merc? Alemany-Chavarria and Giuseppe Sciortino
4. On the role of computational chemistry in the design of artificial metalloenzymes
Jean-Didier Maréchal and Agusti Lledós
5. Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalates
Albert Solé and Jordi J. Carbó