Hückel Molecular Orbital Theory

Hückel Molecular Orbital Theory

1st Edition - January 28, 1978

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  • Author: Keith Yates
  • eBook ISBN: 9780323152990

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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

Product details

  • No. of pages: 384
  • Language: English
  • Copyright: © Academic Press 1978
  • Published: January 28, 1978
  • Imprint: Academic Press
  • eBook ISBN: 9780323152990

About the Author

Keith Yates

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