New Directions in the Modeling of Organometallic Reactions
This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep...
| Other Authors: | , |
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| Format: | eBook |
| Language: | English |
| Published: |
Cham
Springer International Publishing
2020, 2020
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| Edition: | 1st ed. 2020 |
| Series: | Topics in Organometallic Chemistry
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| Subjects: | |
| Online Access: | |
| Collection: | Springer eBooks 2005- - Collection details see MPG.ReNa |
Table of Contents:
- What Makes a Good (Computed) Energy Profile?- Mechanisms of Metal-Catalyzed Electrophilic F/CF3/SCF3 Transfer Reactions from Quantum Chemical Calculations
- Artificial Force Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions
- DFT-Based Microkinetic Simulations: A Bridge Between Experiment and Theory in Synthetic Chemistry
- A Quantitative Approach to Understanding Reactivity in Organometallic Chemistry
- Computational Modeling of Selected Photoactivated Processes
- Ligand Design for Asymmetric Catalysis: Combining Mechanistic and Chemoinformatics Approaches
- Dealing with Spin States in Computational Organometallic Catalysis
- Characterizing the Metal Ligand Bond Strength via Vibrational Spectroscopy: The Metal Ligand Electronic Parameter MLEP.