New Directions in the Modeling of Organometallic Reactions
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New Directions in the Modeling of Organometallic Reactions
Ujaque, Gregori; Lledos, Agusti
Springer Nature Switzerland AG
11/2021
269
Mole
Inglês
9783030569983
15 a 20 dias
433
Descrição não disponível.
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.
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computational organometallics;organometallic chemistry;Computational modeling of reactions;Density Functional Theory;Microkinetic models;metal-ligand bonding;vibrational spectroscopy
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.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
