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Molecular Orbitals and Organic Chemical Reactions


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Table of Contents

Preface. 1 Principles. 1.1 The Orbital Model. 1.2 Mathematical Methods. 1.3 Basic Postulates. 1.4 Physical Interpretation of the Basic Principles. 2 Matrices. 2.1 Definitions and Elementary Properties. 2.2 Properties of Determinants. 2.3 Special Matrices. 2.4 The Matrix Eigenvalue Problem. 3 Atomic Orbitals. 3.1 Atomic Orbitals as a Basis for Molecular Calculations. 3.2 Hydrogen-like Atomic Orbitals. 3.3 Slater-type Orbitals. 3.4 Gaussian-type Orbitals. 4 The Variation Method. 4.1 Variational Principles. 4.2 Nonlinear Parameters. 4.3 Linear Parameters and the Ritz Method. 4.4 Applications of the Ritz Method. Appendix: The Integrals J, K, J and K. 5 Spin. 5.1 The Zeeman Effect. 5.2 The Pauli Equations for One-electron Spin. 5.3 The Dirac Formula for N-electron Spin. 6 Antisymmetry of Many-electron Wavefunctions. 6.1 Antisymmetry Requirement and the Pauli Principle. 6.2 Slater Determinants. 6.3 Distribution Functions. 6.4 Average Values of Operators. 7 Self-consistent-field Calculations and Model Hamiltonians. 7.1 Elements of Hartree?Fock Theory for Closed Shells. 7.2 Roothaan Formulation of the LCAO?MO?SCF Equations. 7.3 Molecular Self-consistent-field Calculations. 7.4 H?uckel Theory. 7.5 A Model for the One-dimensional Crystal. 8 Post-Hartree?Fock Methods. 8.1 Configuration Interaction. 8.2 Multiconfiguration Self-consistent-field. 8.3 Moller?Plesset Theory. 8.4 The MP2-R12 Method. 8.5 The CC-R12 Method. 8.6 Density Functional Theory. 9 Valence Bond Theory and the Chemical Bond. 9.1 The Born?Oppenheimer Approximation. 9.2 The Hydrogen Molecule H2. 9.3 The Origin of the Chemical Bond. 9.4 Valence Bond Theory and the Chemical Bond. 9.5 Hybridization and Molecular Structure. 9.6 Pauling?s Formula for Conjugated and Aromatic Hydrocarbons. 10 Elements of Rayleigh?Schroedinger Perturbation Theory. 10.1 Rayleigh?Schroedinger Perturbation Equations up to Third Order. 10.2 First-order Theory. 10.3 Second-order Theory. 10.4 Approximate E2 Calculations: The Hylleraas Functional. 10.5 Linear Pseudostates and Molecular Properties. 10.6 Quantum Theory of Magnetic Susceptibilities. Appendix: Evaluation of and ?. 11 Atomic and Molecular Interactions. 11.1 The H?H Nonexpanded Interactions up to Second Order. 11.2 The H?H Expanded Interactions up to Second Order. 11.3 Molecular Interactions. 11.4 Van der Waals and Hydrogen Bonds. 11.5 The Keesom Interaction. 12 Symmetry. 12.1 Molecular Symmetry. 12.2 Group Theoretical Methods. 12.3 Illustrative Examples. References. Author Index. Subject Index.

About the Author

Professor Ian Fleming, Department of Chemistry, University of Cambridge Ian Fleming is an Emeritus Professor in the Department of Chemistry in the University of Cambridge, and an Emeritus Fellow of Pembroke College. He is the author of five textbooks: Spectroscopic Methods in Organic Chemistry (McGraw Hill, now in its 6th edition), Spectroscopic Problems in Organic Chemistry (McGraw Hill); Selected Organic Syntheses (Wiley), Frontier Orbitals and Organic Chemical Reactions (Wiley) and Pericyclic Reactions (OUP Oxford Chemistry Primer series).


"Fleming uses nonquantitative molecular orbital theory to explain many common phenomena in organic chemistry. As such, this is a very powerful tool for students of advanced organic chemistry. Much of what is taken simply on faith or with some hand waving in sophomore organic chemistry can be readily explained with molecular orbital theory, which is usually considered too advanced for students at that level. Though this book could be used as the primary textbook for a course solely on molecular orbitals in organic chemistry, it will more likely be used as a reference source for an advanced organic chemistry course for upper-level undergraduates or graduate students." (CHOICE, August 2010) "The new 'Fleming' is a must for every lecturer and every student of chemistry?a fantastic book. In this new form the textbook will last for another 30 years and remain as fresh as did its predecessor!" (Angewandte Chemie International Edition March 2010)

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