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Hückel Molecular Orbital Theory

1st Edition - January 28, 1978

Author: Keith Yates

eBook ISBN:

9 7 8 - 0 - 3 2 3 - 1 5 2 9 9 - 0

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… Read more

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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.

ContentsPrefaceI 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 ReadingIX 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