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Yu Lan
Computational Methods in Organometallic Catalysis
Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 1
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Вернуться на страницу книги Computational Methods in Organometallic Catalysis
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Страница 1
Table of Contents
List of Tables
List of Illustrations
Guide
Pages
Computational Methods in Organometallic Catalysis From Elementary Reactions to Mechanisms
Страница 8
Foreword
Preface
Part I Theoretical View of Organometallic Catalysis
1 Introduction of Computational Organometallic Chemistry
1.1 Overview of Organometallic Chemistry
1.1.1 General View of Organometallic Chemistry
1.1.2 A Brief History of Organometallic Chemistry
1.2 Using Computational Tool to Study the Organometallic Chemistry Mechanism
1.2.1 Mechanism of Transition Metal Catalysis
1.2.2 Mechanistic Study of Transition Metal Catalysis by Theoretical Methods
References
2 Computational Methods in Organometallic Chemistry 2.1 Introduction of Computational Methods 2.1.1 The History of Quantum Chemistry Computational Methods
2.1.2 Post‐HF Methods
2.2 Density Functional Theory (DFT) Methods 2.2.1 Overview of Density Functional Theory Methods
2.2.2 Jacob's Ladder of Density Functionals
2.2.3 The Second Rung in “Jacob's Ladder” of Density Functionals
2.2.4 The Third Rung in “Jacob's Ladder” of Density Functionals
2.2.5 The Fourth Rung in “Jacob's Ladder” of Density Functionals
2.2.6 The Fifth Rung in “Jacob's Ladder” of Density Functionals
2.2.7 Correction of Dispersion Interaction in Organic Systems
2.3 Basis Set and Its Application in Mechanism Studies 2.3.1 General View of Basis Set
2.3.2 Pople's Basis Sets
2.3.3 Polarization Functions
2.3.4 Diffuse Functions
2.3.5 Correlation‐Consistent Basis Sets
2.3.6 Pseudo Potential Basis Sets
2.4 Solvent Effect
2.5 How to Choose a Method in Computational Organometallic Chemistry 2.5.1 Why DFT Method Is Chosen
2.5.2 How to Choose a Density Functional
2.5.3 How to Choose a Basis Set
2.6 Revealing a Mechanism for An Organometallic Reaction by Theoretical Calculations
2.7 Overview of Popular Computational Programs
2.8 The Limitation of Current Computational Methods
2.8.1 The Accuracy of DFT Methods
2.8.2 Exact Solvation Effect
2.8.3 Evaluation of Entropy Effect
2.8.4 The Computation of Excited State and High Spin State
2.8.5 Speculation on the Reaction Mechanism
References
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