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.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Advisory Board - p. iii 5. Copyright - p. iii 6. Contributors - p. iii 7. Preface - p. iii 8. Chapter One: Exploring reactivity of fluorine transfer hypervalent iodine reagents: A quantum chemical perspective - p. 2 9. Chapter Two: Combining DFT and experimental studies in enantioselective catalysis: From rationalization to prediction - p. 24 10. Chapter Three: Molecular modelling of encapsulation and reactivity within metal-organic cages (MOCs) - p. 56 11. Chapter Four: Computational modeling of the epoxidation of alkenes with hydrogen peroxide catalyzed by transition metal-substituted polyoxometalates - p. 96
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.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Advisory Board - p. iii 5. Copyright - p. iii 6. Contributors - p. iii 7. Preface - p. iii 8. Chapter One: Exploring reactivity of fluorine transfer hypervalent iodine reagents: A quantum chemical perspective - p. 2 9. Chapter Two: Combining DFT and experimental studies in enantioselective catalysis: From rationalization to prediction - p. 24 10. Chapter Three: Molecular modelling of encapsulation and reactivity within metal-organic cages (MOCs) - p. 56 11. Chapter Four: Computational modeling of the epoxidation of alkenes with hydrogen peroxide catalyzed by transition metal-substituted polyoxometalates - p. 96
