Computational Insights into Catalytic Transformations
- 1st Edition, Volume 75 - October 3, 2024
- Editor: Maria Biosca
- Language: English
- Hardback ISBN:9 7 8 - 0 - 4 4 3 - 3 1 3 3 4 - 9
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 3 1 3 3 5 - 6
Computational Insights into Catalytic Transformations, Volume 75 in the Advances in Catalysis series, highlights new advances in the field, with this new volume presenting in… Read more
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Request a sales quoteComputational 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.
- Provides the authority and expertise of leading contributors from an international board of authors
- Presents the latest release in Advances in Catalysis serials
- Updated release includes the latest information in the field
Academic, government and industrial sectors science
- Cover image
- Title page
- Table of Contents
- Advisory Board
- Copyright
- Contributors
- Preface
- Chapter One: Exploring reactivity of fluorine transfer hypervalent iodine reagents: A quantum chemical perspective
- Abstract
- 1 Introduction
- 2 Computational details
- 3 Formation of benziodoxole-based CF3 and SCF3 transfer reagents
- 4 Hypervalent iodine-catalyzed enantioselective fluorocyclization
- 5 Hypervalent iodine-catalyzed bora-wagner-meerwein rearrangement
- 6 Conclusions
- Acknowledgments
- References
- Chapter Two: Combining DFT and experimental studies in enantioselective catalysis: From rationalization to prediction
- Abstract
- 1 Introduction
- 2 Technical details
- 3 Ir-catalyzed asymmetric hydrogenation of non-chelating olefins
- 4 Pd-catalyzed asymmetric allylic substitution reaction
- 5 Conclusions
- Acknowledgments
- References
- Chapter Three: Molecular modelling of encapsulation and reactivity within metal-organic cages (MOCs)
- Abstract
- 1 Introduction
- 2 Encapsulating the reactants—Host-Guest binding
- 3 Reactivity within metallocages
- 4 Conclusions
- Acknowledgements
- References
- Chapter Four: Computational modeling of the epoxidation of alkenes with hydrogen peroxide catalyzed by transition metal-substituted polyoxometalates
- Abstract
- 1 Introduction
- 2 Epoxidation of alkenes by tungstate structures: early studies
- 3 Divanadium(V)-substituted γ-Keggin POMs
- 4 Learnings from single-site Titanium(IV)-containing POMs
- 5 Impact of the nature of the transition metal center
- 6 Products selectivity and H2O2 decomposition side reaction
- 7 Outlook and perspectives
- References
- No. of pages: 246
- Language: English
- Edition: 1
- Volume: 75
- Published: October 3, 2024
- Imprint: Academic Press
- Hardback ISBN: 9780443313349
- eBook ISBN: 9780443313356
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Maria Biosca
Maria Biosca received her Ph.D. in 2018 at University Rovira i Virgili (URV) under the supervision of Profs. M. Diéguez and O. Pàmies. During her Ph.D., she did a short exchange in the group of Prof. M. Alcarazo (Göttingen University). In 2019, she joined Prof. F. Himo and Prof. K. J. Szabó’s groups at Stockholm University as a postdoctoral researcher. In 2022, she came back to URV as a Juan de la Cierva postdoctoral fellow, to work in the groups of Profs. M. Diéguez and J. M. Poblet. Her research interests include asymmetric catalysis, water oxidation and DFT-guided catalyst design.
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