Hückel Molecular Orbital Theory - 1st Edition - ISBN: 9780127688503, 9780323152990

Hückel Molecular Orbital Theory

1st Edition

Authors: Keith Yates
eBook ISBN: 9780323152990
Imprint: Academic Press
Published Date: 28th January 1978
Page Count: 384
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Description

Huckel Molecular Orbital Theory aims to be a simple, descriptive, and non-mathematical introduction to the Huckel molecular orbital theory and its applications in organic chemistry, thus the more basic text found in the book. The book, after an introduction to related concepts such as quantum mechanics and chemical bonding, discusses the Huckel molecular orbital theory and its basic assumptions; the variation principle and the basic Huckel method; and the use of symmetry properties in simplifying Huckel method orbital calculations. The book also covers other related topics such as the extensions and improvements of the simple Huckel method; the quantitative significance Huckel molecular orbital results; and the principle of conservation of orbital symmetry. The text is recommended for undergraduate students of organic chemistry who wish to be acquainted with the basics of the Huckel molecular orbital theory.

Table of Contents


Contents

Preface

I Introduction

1.1 The Basic Postulates of Quantum Mechanics

1.2 Hamiltonian Operators

1.3 Theories of Chemical

Bonding

Problems

References

Supplementary Reading

II Huckel Molecular Orbital Theory

II.1 Basic Assumptions

II.2 The Variation Principle

II.3 The Basic Hückel Method

II.4 Application of the HMO Method to Simple Π-Systems

II.5 Calculation of the MO Coefficients

II.6 Bond Orders and Electron Densities

II.7 Alternant and Nonalternant Hydrocarbons

Problems

References

Supplementary Reading

III The Use of Symmetry Properties in Simplifying HMO Calculations

III.1 Application of Elementary Group Theory

III.2 Use of Symmetry to Simplify Secular Determinants

Problems

References

Supplementary Reading

IV Polyene Stabilities, Hückel's Rule, and Aromatic Character

IV.l Acyclic and Cyclic Polyenes

IV.2 Even- and Odd-Numbered Linear Polyenes

IV.3 Linear and Branched Chain Polyenes

IV.4 Cyclic Systems Containing (4n + 2) π -Electrons

IV.5 Hückel’s Rule and the Annulenes

IV.6 Polycyclic Systems

Problems

References

Supplementary Reading

V Extensions and Improvements of the Simple Hückel Method

V.l Systems Involving Heteroatoms

V.2 Inclusion of Differential Overlap

V.3 Self-Consistent HMO Methods

V.4 The Extended Hückel(ΕΗΜΟ) Method

Problems

References

Supplementary Reading

VI The Quantitative Significance of HMO Results

The Relationship of HMO Results to Molecular Properties

Conclusion

Problems

References

Supplementary Reading

VII The Principle of Conservation of Orbital Symmetry

VII. 1 Selection Rules for Intramolecular Cycloadditions

VII.2 The Woodward-Hoffmann Rules Diagrams

VII.3 Energy Level Correlation

VII.4 State-Correlation Diagrams

VII. 5 Intermolecular Cycloadditions

VII.6 Sigmatropic Reactions

VII.7 Generalized Selection Rules for Pericyclic

Reactions

Problems

References

Supplementary Reading

VIII The Möbius -Hückel concept

VIII. 1 Hückel Systems

VIII.2 Möbius Systems

VIII.3 Application of the Möbius-Hückel Differentiation to Concerted

Reactions

Problems

References

Supplementary Reading

IX Symmetry, Topology, and Aromaticity

IX.1 Aromaticity for Pericyclic and Other Topologies

IX.2 HMO Calculations on Nonplanar Systems

IX.3 Orbital Interaction Diagrams

IX.4 MO Following

Problems

References

Supplementary Reading

INDEX

Details

No. of pages:
384
Language:
English
Copyright:
© Academic Press 1978
Published:
Imprint:
Academic Press
eBook ISBN:
9780323152990

About the Author

Keith Yates