PART 1: Background of Computational Organic Chemistry
 
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
 
2 COMPUTATIONAL ORGANIC CHEMISTRY
2.1 Computational Tools
2.2 The Use of Computational Methods to Study Reaction Mechanisms
2.3 Challenges in Computational Organic Chemistry
2.4 Construction of Methods for Understanding Computational Results
 
PART 2: Energy Characterization in Computational Organic Chemistry
 
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 of Simple Energy Decomposition Analysis
3.5 Applications of Absolutely Localized Molecular Orbital-Energy Decomposition Analysis
3.6 Applications of Symmetry-Adapted Perturbation Theory
3.7 Applications of Energy Decomposition Analysis Along Reaction Coordinates
 
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
 
5 ATOMS IN MOLECULES ANALYSIS
5.1 Introduction to Atoms in Molecules
5.2 Computational Methods for Atoms in Molecules Theory
5.3 Application of Atoms In Molecules
 
PART 3: Geometry Characterization in Computational Organic Chemistry
 
6 DRAWING OF GEOMETRIC STRUCTURES
6.1 Geometric Information
6.2 Visualization of Molecules
6.3 Discussion of Geometric Information
 
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
 
8 NON-BONDED INTERACTION ANALYSIS
8.1 Introduction to Non-Bonded Interaction
8.2 Visualization of Non-Covalent Interactions/Reduced Density Gradient Plots
8.3 Visualization of Independent Gradient Model Plots
 
9 OVERLAY MAP
9.1 Introduction to Overlay Maps
9.2 Visualization of Overlay Maps
9.3 Applications of Overlay Maps
 
10 SPACE-FILLING MODEL
10.1 Introduction to Space-Filling Models
10.2 Visualization of Space-Filling Models
10.3 Applications of Space-Filling Models
 
PART 4: Electrical Characterization in Computational Organic Chemistry
 
11 ELECTROSTATIC POTENTIAL SURFACES
11.1 Introduction to Electrostatic Potential
11.2 Computational Methods
11.3 Applications of Electrostatic Potentials
 
12 ELECTROPHILICITY AND NUCLEOPHILICITY
12.1 Introduction to Electrophilicity and Nucleophilicity
12.2 Classification
12.3 Computational Methods
12.4 Applications of Electrophilicity and Nucleophilicity Analysis
 
13 POLARITY
13.1 Introduction to Polarity
13.2 Calculation of Polarity
13.3 Applications of Polarity
 
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
 
PART 5: Electronic Characterization in Computational Organic Chemistry
 
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
 
16 SPIN DENSITY MAPS
16.1 Concept and Principle of Spin Density
16.2 Plot Spin Density Map
16.3 Applications of Spin Density Maps
 
17 CHARGE ANALYSIS
17.1 Atomic Charge
17.2 Classification
17.3 Computational Methods
17.4 Applications of Charge Analysis
 
18 ELECTRON-HOLE MODEL
18.1