Electronic Absorption Spectra and Geometry of Organic Molecules
An Application of Molecular Orbital Theory
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Electronic Absorption Spectra and Geometry of Organic Molecules: An Application of Molecular Orbital Theory focuses on electronic absorption spectra of organic compounds and molecules. The book begins with the discussions on molecular spectra, electronic absorption spectra of organic compounds, and practical measures of absorption intensity. The text also focuses on molecular orbital theory and group theory. Molecular state functions; fundamental postulates of quantum theory; representation of symmetry groups; and symmetry operations and symmetry groups are described. The book also discusses shape of absorption bands and geometry of excited electronic states; effect of environment on electronic absorption spectra; and the application of simple LCAO MO method to simple π systems. An evaluation of the parameters used in simple LCAO MO method is presented. The text notes the usefulness and restrictions of simple LCAO MO method in the interpretation of electronic absorption spectra. The correlation between results of simple MO calculation and spectral data in aromatic hydrocarbons, and correlation between results of simple MO calculation and spectral data in conjugated linear polyenes are discussed. The book also looks at MO methods and the relations between electronic absorption spectra and geometry of molecules, biphenyl, styrene, and related compounds. The text is a good source of data for researchers and chemistry students who want to study electronic absorption spectra.
Table of Contents
Preface
Chapter 1. Introduction
1.1. Energy Levels of a Molecule and Molecular Spectra
1.2. Electronic Absorption Spectra of Organic Compounds
1.3. Wavelength, Wave Number, Energy, and Their Conversion Factors
1.4. Practical Measures of Absorption Intensity
Chapter 2. Molecular Orbital Theory
2.1. Fundamental Postulates of Quantum Theory
2.2. Molecular State Functions
2.3. The Method of Linear Combinations and the Variation Principle
2.4. The Perturbation Method
Chapter 3. Group Theory
3.1. Symmetry Operations and Symmetry Groups
3.2. Representations of Symmetry Groups
3.3. Character Tables for Point Groups and Symmetry Properties of Molecules
3.4. Symmetry Properties of Products of Functions
Chapter 4. Absorption Intensity and Selection Rules
4.1. Transition Probability
4.2. Total Probability of an Electronic Transition and Its Distribution among Vibrational Components
4.3. Selection Rules
Chapter 5. Shape of Absorption Bands and Geometry of Excited Electronic States
5.1. Shape of Absorption Bands
5.2. Influence of Temperature and Environment upon the Band Shape
5.3. Geometry of Molecules in Excited Electronic States
Chapter 6. Effect of Environment upon Electronic Absorption Spectra
6.1. Introduction
6.2. Solvent Effect
6.3. Absorption Spectra of Molecular Complexes
6.4. Absorption Spectra of Molecules in the Solid State
Chapter 7. Simple LCAO MO Method
7.1. Elements of Simple LCAO MO Method
7.2. The Pairing Property of π Orbitals of Alternant Hydrocarbons
7.3. Applications of Perturbation Theory in the Simple LCAO MO Method
Chapter 8. Application of Simple LCAO MO Method to Some Simple π Systems
8.1. Simplification of Secular Determinants by the Use of Group Theory
8.2. Application of Simple LCAO MO Method to Butadiene
8.3. Application of Simple LCAO MO Method to Some Aromatic Hydrocarbons
Chapter 9. Evaluation of Parameters Used in Simple LCAO MO Method
9.1. Introduction
9.2. Evaluation of Coulomb Parameters
9.3. Evaluation of Resonance Parameters
9.4. Supplementary Remarks
Chapter 10. Usefulness and Limitations of Simple LCAO MO Method in Interpretation of Electronic Absorption Spectra
10.1. General
10.2. Singlet-Triplet Splitting
10.3. Effects of Configuration Interaction
10.4. Correlation between Results of Simple MO Calculation and Spectral Data in Conjugated Linear Polyenes
10.5. Correlation between Results of Simple MO Calculation and Spectral Data in Aromatic Hydrocarbons
10.6. Effects of Replacement of Carbon π Centers by Heteroatom π Centers and of Introduction of Nonmesomeric Substituents on Spectra of Conjugated Hydrocarbons
Chapter 11. Advanced MO Methods
11.1. Introduction
11.2. Matrix Elements of the Total π-Electronic Hamiltonian between Antisymmetrized Electron Configuration Functions
11.3. The Semiempirical LCAO ASMO CI Method (The Pariser-Parr Method)
11.4. The Semiempirical SCF LCAO MO Method (The Pople Method)
11.5. Application of the Pariser-Parr Method to Even Alternant Hydrocarbons
Chapter 12. Relations between Electronic Absorption Spectra and Geometry of Molecules. Biphenyl and Related Compounds
12.1. Introduction
12.2. Biphenyl
12.3. o-Substituted Biphenyls
12.4. o,o'-Bridged Biphenyls
12.5. Polyphenyls
Chapter 13. Styrene and Related Compounds
13.1. Styrene and Its Alkylated Derivatives
13.2. 1-Phenylcyclohexene and Its Derivatives
13.3. 1,1-Diphenylethylene and Its Methylated Derivatives
Chapter 14. Stilbene and Related Compounds
14.1. Stilbene
14.2. Sterically Hindered Stilbene Derivatives
14.3. Tetraphenylethylene and Related Compounds
14.4. The Influence of Environment on the Spectra of Stilbene and of Related Compounds
14.5. Vinylogs of Stilbene and of Tetraphenylethylene
14.6. Biphenylene Derivatives of Ethylene, Butadiene, and Hexatriene
Chapter 15. Relations of the Intensity and Shape of Conjugation Bands to the Geometry of Conjugated Systems
15.1. Intensity of Conjugation Bands
15.2. Shape of Conjugation Bands
Chapter 16. Conjugated Dienes and Polyenes
16.1. Conjugated Dienes
16.2. Conjugated Polyenes
Chapter 17. Polymethine Dyes
17.1. Spectra of Odd-Membered Conjugated Systems
17.2. Steric Effects in Spectra of Symmetrical Cyanines
17.3. Steric Effects in Spectra of Highly Unsymmetrical Cyanines
Chapter 18. Nonplanar Aromatic Systems
18.1. General
18.2. Correlation of the Direction of the Wavelength Shift with the π-Bond Order of the Mainly Twisted Bond
18.3. Effects of the Distortion of the Whole Aromatic System
Chapter 19. Simple Composite-Molecule Method and a Classification of π-π* Transitions
19.1. Introduction
19.2. Simple Composite-Molecule Method
19.3. Classification of π-π* Transitions in Composite Systems
19.4. Classification of Composite Conjugated Systems and Steric Effects on π-π* Transitions of Various Types
19.5. Treatment of the Effect of a Methyl Substituent on Absorption Bands by the Perturbation Method
19.6. Mixing of Electron Configurations Formed of Orbitals of Fragments in the One-Electron Approximation
Chapter 20. Advanced Composite-Molecule Method
20.1. Principle
20.2. Application
Chapter 21. Carbonyl Compounds
21.1. The Carbonyl Group
21.2. Effects of Substituents on the Absorption Bands of the Carbonyl Group
21.3. Conjugated Dicarbonyl Compounds (α,ß-Dicarbonyls)
21.4. Vinyl-Carbonyl and Phenyl-Carbonyl Compounds
21.5. The Steric Effect in the Spectra of Conjugated Carbonyl Compounds
Chapter 22. Nitrobenzene, Benzoic Acid, Aniline, and Related Compounds
22.1. Nitrobenzene and Related Compounds
22.2. Benzoic Acid and Related Compounds
22.3. Aniline and Related Compounds
22.4. Generalization of the Substituent Effects in the Spectra of Monosubstituted Benzenes—Weak and Strong Substituent Effects
22.5. Nitroanilines and Related Compounds
Chapter 23. Azobenzenes and Related Compounds
23.1. The Azo Group
23.2. Aliphatic Azo Compounds
23.3. Azobenzenes
23.4. Azobenzene Analogs and Derivatives
23.5. Azoxy Compounds
23.6. Hydrazo Compounds
23.7. Disulfides
Chapter 24. Interactions between Nonneighboring Atomic Orbitals
24.1. Introduction
24.2. Nonneighbor Interactions in Carbonyl Compounds
24.3. Nonneighbor Interactions in Unsaturated Hydrocarbons
Appendix. Notation for Electronic Spectral Bands
A.1. The Systems of Spectral Notation and Conventions Used in this Book
A.2. Some Other Systems of Spectral Notation
General References
Author Index
Subject Index
Product details
- No. of pages: 582
- Language: English
- Copyright: © Academic Press 1967
- Published: January 1, 1967
- Imprint: Academic Press
- eBook ISBN: 9780323145268
About the Author
Hiroshi Suzuki
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