Ian Fleming 
Molecular Orbitals and Organic Chemical Reactions, Student Edition 

Winner of the PROSE Award for Chemistry & Physics 2010

Acknowledging the very best in professional and scholarly
publishing, the annual PROSE Awards recognise publishers’ and
authors’ commitment to pioneering works of research and for
contributing to the conception, production, and design of landmark
works in their fields. Judged by peer publishers, librarians, and
medical professionals, Wiley are pleased to congratulate Professor
Ian Fleming, winner of the PROSE Award in Chemistry and Physics for
Molecular Orbitals and Organic Chemical Reactions.

Molecular orbital theory is used by chemists to describe the
arrangement of electrons in chemical structures. It is also a
theory capable of giving some insight into the forces involved in
the making and breaking of chemical bonds–the chemical
reactions that are often the focus of an organic chemist’s
interest. Organic chemists with a serious interest in understanding
and explaining their work usually express their ideas in molecular
orbital terms, so much so that it is now an essential component of
every organic chemist’s skills to have some acquaintance with
molecular orbital theory.

Molecular Orbitals and Organic Chemical Reactions is both
a simplified account of molecular orbital theory and a review of
its applications in organic chemistry; it provides a basic
introduction to the subject and a wealth of illustrative examples.
In this book molecular orbital theory is presented in a much
simplified, and entirely non-mathematical language, accessible to
every organic chemist, whether student or research worker, whether
mathematically competent or not. Topics covered include:

* Molecular Orbital Theory

* Molecular Orbitals and the Structures of Organic Molecules

* Chemical Reactions — How Far and How Fast

* Ionic Reactions — Reactivity

* Ionic Reactions — Stereochemistry

* Pericyclic Reactions

* Radical Reactions

* Photochemical Reactions

Slides for lectures and presentations are available
on the supplementary website: href=’http://www.wiley.com/go/fleming_student’>www.wiley.com/go/fleming_student

Molecular Orbitals and Organic Chemical Reactions: Student
Edition is an invaluable first textbook on this important
subject for students of organic, physical organic and computational
chemistry.

The Reference Edition edition takes the content and the same
non-mathematical approach of the Student Edition, and adds
extensive extra subject coverage, detail and over 1500 references.
The additional material adds a deeper understanding of the models
used, and includes a broader range of applications and case
studies. Providing a complete in-depth reference for a more
advanced audience, this edition will find a place on the
bookshelves of researchers and advanced students of organic,
physical organic and computational chemistry. Further information
can be viewed href=’http://eu.wiley.com/Wiley CDA/Wiley Title/product Cd-0470746580.html’>here.

‘These books are the result of years of work, which began as an
attempt to write a second edition of my 1976 book Frontier Orbitals
and Organic Chemical Reactions. I wanted to give a rather more
thorough introduction to molecular orbitals, while maintaining my
focus on the organic chemist who did not want a mathematical
account, but still wanted to understand organic chemistry at a
physical level. I’m delighted to win this prize, and hope a new
generation of chemists will benefit from these books.’

-Professor Ian Fleming

Зміст

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 HEURuckel 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 Møller-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 H
2. 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 µ and epsilon. 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.

Про автора

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 (Mc Graw Hill, now in its 6th edition), Spectroscopic Problems in Organic Chemistry (Mc Graw Hill); Selected Organic Syntheses (Wiley), Frontier Orbitals and Organic Chemical Reactions (Wiley) and Pericyclic Reactions (OUP Oxford Chemistry Primer series).