Contents
What Makes a Good (Computed) Energy Profile? . . . . . . . . . . . . . . . . .
1
Odile Eisenstein, Gregori Ujaque, and Agustí Lledós
Mechanisms of Metal-Catalyzed Electrophilic F/CF 3 /SCF 3 Transfer
Reactions from Quantum Chemical Calculations . . . . . . . . . . . . . . . . . . 39
Binh Khanh Mai and Fahmi Himo
Artificial Force-Induced Reaction Method for Systematic Elucidation
of Mechanism and Selectivity in Organometallic Reactions . . . . . . . . . . 57
Miho Hatanaka, Takayoshi Yoshimura, and Satoshi Maeda
DFT-Based Microkinetic Simulations: A Bridge Between Experiment
and Theory in Synthetic Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
Martín Jaraíz
A Quantitative Approach to Understanding Reactivity
in Organometallic Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
Israel Fernández
Computational Modeling of Selected Photoactivated Processes . . . . . . . . 131
Adiran de Aguirre, Victor M. Fernandez-Alvarez, and Feliu Maseras
Ligand Design for Asymmetric Catalysis: Combining Mechanistic
and Chemoinformatics Approaches . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
Ruchuta Ardkhean, Stephen P. Fletcher, and Robert S. Paton
Dealing with Spin States in Computational Organometallic Catalysis . . . 191
Marcel Swart
Characterizing the Metal–Ligand Bond Strength via Vibrational
Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP) . . . . . . 227
Elfi Kraka and Marek Freindorf
ix
What Makes a Good (Computed) Energy Profile? . . . . . . . . . . . . . . . . .
1
Odile Eisenstein, Gregori Ujaque, and Agustí Lledós
Mechanisms of Metal-Catalyzed Electrophilic F/CF 3 /SCF 3 Transfer
Reactions from Quantum Chemical Calculations . . . . . . . . . . . . . . . . . . 39
Binh Khanh Mai and Fahmi Himo
Artificial Force-Induced Reaction Method for Systematic Elucidation
of Mechanism and Selectivity in Organometallic Reactions . . . . . . . . . . 57
Miho Hatanaka, Takayoshi Yoshimura, and Satoshi Maeda
DFT-Based Microkinetic Simulations: A Bridge Between Experiment
and Theory in Synthetic Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
Martín Jaraíz
A Quantitative Approach to Understanding Reactivity
in Organometallic Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
Israel Fernández
Computational Modeling of Selected Photoactivated Processes . . . . . . . . 131
Adiran de Aguirre, Victor M. Fernandez-Alvarez, and Feliu Maseras
Ligand Design for Asymmetric Catalysis: Combining Mechanistic
and Chemoinformatics Approaches . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
Ruchuta Ardkhean, Stephen P. Fletcher, and Robert S. Paton
Dealing with Spin States in Computational Organometallic Catalysis . . . 191
Marcel Swart
Characterizing the Metal–Ligand Bond Strength via Vibrational
Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP) . . . . . . 227
Elfi Kraka and Marek Freindorf
ix