Fleming Molecular Orbitals and Organic Chemical Reactions, Student Edition

1. Auflage 2011
ISBN: 978-1-119-96465-0
Verlag: John Wiley & Sons
Format: EPUB
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 376 Seiten, E-Book

Winner of the PROSE Award for Chemistry & Physics 2010
Acknowledging the very best in professional and scholarlypublishing, the annual PROSE Awards recognise publishers' andauthors' commitment to pioneering works of research and forcontributing to the conception, production, and design of landmarkworks in their fields. Judged by peer publishers, librarians, andmedical professionals, Wiley are pleased to congratulate ProfessorIan Fleming, winner of the PROSE Award in Chemistry and Physics forMolecular Orbitals and Organic Chemical Reactions.
Molecular orbital theory is used by chemists to describe thearrangement of electrons in chemical structures. It is also atheory capable of giving some insight into the forces involved inthe making and breaking of chemical bonds--the chemicalreactions that are often the focus of an organic chemist'sinterest. Organic chemists with a serious interest in understandingand explaining their work usually express their ideas in molecularorbital terms, so much so that it is now an essential component ofevery organic chemist's skills to have some acquaintance withmolecular orbital theory.
Molecular Orbitals and Organic Chemical Reactions is botha simplified account of molecular orbital theory and a review ofits applications in organic chemistry; it provides a basicintroduction to the subject and a wealth of illustrative examples.In this book molecular orbital theory is presented in a muchsimplified, and entirely non-mathematical language, accessible toevery organic chemist, whether student or research worker, whethermathematically 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 availableon the supplementary website: www.wiley.com/go/fleming_student
Molecular Orbitals and Organic Chemical Reactions: StudentEdition is an invaluable first textbook on this importantsubject for students of organic, physical organic and computationalchemistry.
The Reference Edition edition takes the content and the samenon-mathematical approach of the Student Edition, and addsextensive extra subject coverage, detail and over 1500 references.The additional material adds a deeper understanding of the modelsused, and includes a broader range of applications and casestudies. Providing a complete in-depth reference for a moreadvanced audience, this edition will find a place on thebookshelves of researchers and advanced students of organic,physical organic and computational chemistry. Further informationcan be viewed here.
"These books are the result of years of work, which began as anattempt to write a second edition of my 1976 book Frontier Orbitalsand Organic Chemical Reactions. I wanted to give a rather morethorough introduction to molecular orbitals, while maintaining myfocus on the organic chemist who did not want a mathematicalaccount, but still wanted to understand organic chemistry at aphysical level. I'm delighted to win this prize, and hope a newgeneration of chemists will benefit from these books."
-Professor Ian Fleming

Autoren/Hrsg.

Fleming, Ian

Inhaltsverzeichnis

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 ModelHamiltonians.
7.1 Elements of Hartree-Fock Theory for Closed Shells.
7.2 Roothaan Formulation of the LCAO-MO-SCFEquations.
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 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 AromaticHydrocarbons.
10 Elements of Rayleigh-Schroedinger PerturbationTheory.
10.1 Rayleigh-Schroedinger Perturbation Equations up toThird 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 SecondOrder.
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.