Computational Analysis in Organic Chemistry

1. Auflage 2027
ISBN: 978-3-527-35438-2
Verlag: Wiley-VCH GmbH

Buch, Englisch, 448 Seiten, Format (B × H): 170 mm x 244 mm

Provides an overview of the state-of-the-art computational methods to analyze bonding and reactivity in organic chemistry

Autoren/Hrsg.

Lan, Yu

Liu, Shihan

Inhaltsverzeichnis

Preface
 
1 Brief History of Organic Chemistry: Mechanistic View
1.1 Organic Chemistry is Sophisticated
1.2. Organic Reactions
1.3 Reaction Mechanisms
1.4 Approaches to Studying Reaction Mechanisms
1.5 Mechanism Oriented Reaction Design
References
 
2 Computational Organic Chemistry
2.1 The Use of Computational Methods to Study Reaction Mechanisms
2.2 Computational Tools
2.3 Challenges in Computational Organic Chemistry
2.4 Construction of Methods for Understanding Computational Results
References
 
3 Energy Decomposition Model
3.1 Introduction to Energy Decomposition Models
3.2 Implementation of Energy Decomposition Models
3.3 Applications of Distortion-Interaction Analysis
3.4 Applications Variational Energy Decomposition Analysis Methods
3.5 Applications of Symmetry-Adapted Perturbation Theory
3.6 Applications of Energy Decomposition Analysis along Reaction Coordinates
References
 
4 Bond Energy Analysis
4.1 Introduction of Bond Energy Analysis
4.2 Computation of Bond Energy Analysis
4.3 Applications of Bond Energy Analysis
References
 
5 Atoms in Molecules Analysis
5.1 Introduction of Atoms-in-Molecules
5.2 Computational Methods for Atoms-in-Molecules Theory
5.3 Application of Atoms-in-Molecules
References
 
6 Drawing of Geometric Structures
6.1 Geometric Information
6.2 Visualization of Molecules
6.3 Discussion of Geometric Information
References
 
7 Two-Dimensional Projection Diagrams
7.1 Introduction to Two-Dimensional Projection Diagrams
7.2 Visualization of Two-Dimensional Projection Diagrams
7.3 Applications of Two-Dimensional Projection Diagrams
References
 
8 Non-Covalent Interaction Analysis
8.1 Introduction of Non-Covalent Interaction
8.2 Visualization of Non-Covalent Interactions (NCI) Analysis
8.3 Visualization of Independent Gradient Model (IGM) Analysis
References
 
9. Overlay Maps
9.1 Introduction to Overlay Maps
9.2 Visualization of Overlay Maps
9.3 Applications of Overlay Maps
References
 
10 Space-Filling Model
10.1 Introduction of Space-Filling Model
10.2 Visualization of Space-Filling Model
10.3 Application of Space-Filling Model
References
 
11. Electrostatic Potential Surfaces
11.1 Introduction to Electrostatic Potential
11.2 Computational Methods
11.3 Applications of Electrostatic Potential Surface
References
 
12 Electrophilicity and Nucleophilicity
12.1 Introduction of Electrophilicity and Nucleophilicity
12.2 Classification
12.3 Computational Methods
12.4 Applications of Electrophilicity and Nucleophilicity Analysis
References
 
13 Polarity
13.1 Introduction to Polarity
13.2 Quantification of Polarity
13.3 Applications of Polarity
References
 
14 Electron Localization Function
14.1 Introduction to the Electron Localization Function
14.2 Visualization of the Electron Localization Function
14.3 Applications of the Electron Localization Function
References
 
15 Molecular Orbital Analysis
15.1 Introduction to Molecular Orbital Theory
15.2 Computational Methods for the Study of Molecular Orbitals
15.3 Applications of Molecular Orbital Theory
References
 
16 Spin Density Map
16.1 Concept and Principle of Spin Density
16.2 Plot Spin Density Map
16.3 Applications of Spin Density Maps
References
 
17 Charge Analysis
17.1 Introduction of Atom Charge
17.3 Computational Methods
17.4 Applications of Charge Analysis
References
 
18 Electron-Hole Model
18.1 Introduction of Electron-Hole Model
18.2 Performing Electron-Hole Analysis
18.3 Examples of Electron-Hole Analysis
References
 
19 Two-Dimensional Potential Energy Surface
19.1 Introduction to Two-Dimensional Potential Energy Surfaces
19.2 Methods for Obtaining Potential Energy Surfaces
19.3 Practical Examples
References

Über Autor(innen)

Yu Lan is professor of organic chemistry at Chongqing University, China. He completed his Ph.D. in 2008 at Peking University under the supervision of Professor Yun-Dong Wu. From 2009 to 2012, he worked as a postdoctoral fellow at the University of California, Los Angeles with Professor Kendall N. Houk. He then joined the faculty of Chongqing University. Professor Lan has authored over 300 scientific publications, and in 2022 entered the Scopus list of highly cited researchers. He has received numerous scientific awards, including the Chinese Chemical Society Award for Outstanding Young Chemist and First Prize of Chongqing Natural Science Award. His current research interests focus on theoretical studies of organic reactions.
 
Shihan Liu is an Associate Research Fellow at Henan University. He received his Bachelor's degree from Qufu Normal University in 2017, and then joined Chongqing University, where he obtained his Master's degree in Chemical Engineering (2020) and Ph.D. in Chemistry (2024) under the supervision of Prof. Yu Lan. His research focuses on the interdisciplinary field of computational organic chemistry and artificial intelligence chemistry.