Anh Frontier Orbitals

A Practical Manual
1. Auflage 2007
ISBN: 978-0-470-06569-3
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 304 Seiten, E-Book

Written by one of the pioneers of the field, FrontierOrbitals is an essential practical guide to the successes andlimitations of this theory. Applications are classified bychemical criteria: competition between reagents, sites or reactiontrajectories. The steps involved in solving each problem, such asthe choice of model, the calculation of molecular orbitals, and theinterpretation of results, are explained. Numerous exercises arefound throughout the text, and the full solution and references aregiven in each case. An extensive listing of MO's is alsogiven to allow those without access to a computer to work out theexercises. Practical advice is given for those wishing to do theirown calculations.
Frontier Orbitals is aimed at experimentalists who arewell versed in organic chemistry but have little or nounderstanding of quantum mechanics. A greater emphasis is put onchemistry than on quantum mechanics, and the intelligent use of therules rather than their mathematical derivation.

Autoren/Hrsg.

Anh, Nguyen Trong

Inhaltsverzeichnis

Acknowledgments.
Preface.
Chapter 1. What Can We Do With Frontier Orbitals?
Chapter 2. Atomic and Molecular Orbitals.
Chapter 3. The Perturbation Method.
Chapter 4. Absolute and Relative Reactivities.
Chapter 5. Regioselectivity.
Chapter 6. Stereoselectivity.
Chapter 7. Some Structural Problems.
Chapter 8. Going Further.
Appendix. MO Catalog.
Index.