Intro
Preface
Contents
What Makes a Good (Computed) Energy Profile?
1 Introduction
2 Reality and Models
3 The Challenges
4 The Chemical Model
4.1 Whatś Inside the Flask?
4.1.1 Speciation
4.1.2 Counterions and Additives
4.2 Conformational Complexity
5 The Theoretical Model
5.1 Electronic Structure Methodology
5.2 Spin-State Energetics
5.3 Entropy
6 The Solvent: Chemical and Theoretical Model
7 Conclusions
References
Mechanisms of Metal-Catalyzed Electrophilic F/CF3/SCF3 Transfer Reactions from Quantum Chemical Calculations

1 Introduction
2 Technical Details
3 Zinc-Catalyzed Aminofluorination of Alkenes
4 Rhodium-Catalyzed Oxyfluorination and Trifluoromethylation of Diazocarbonyl Compounds
5 Reactions with N-F and N-SCF3 Reagents
6 Conclusions
References
Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions
1 Introduction
2 Theory
2.1 Concept of the Artificial Force-Induced Reaction (AFIR) Method
2.2 Three Calculation Schemes for the AFIR Method: MC-AFIR, SC-AFIR, and DS-AFIR

2.3 Reactivity and Selectivity Based on Chemical Kinetics
2.4 Understanding the Entire Reaction Path Network
3 Applications of the AFIR Method
3.1 Transition State Sampling Using the MC-AFIR Method
3.2 Exhaustive Reaction Path Search Using the SC-AFIR Method
4 Conclusion
References
DFT-Based Microkinetic Simulations: A Bridge Between Experiment and Theory in Synthetic Chemistry
1 Introduction
2 Identification of Mechanisms: Experimental Tools
3 Calculation of DFT Energies: Theoretical Tools
4 Running Kinetic Simulations: A Brief Tutorial
5 Case Examples