Molecular Orbital Calculations Using Chemical Graph Theory

Molecular Orbital Calculations Using Chemical Graph Theory by Jerry R. Dias.

Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench c...

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Bibliographic Details
Main Author: Dias, Jerry R. (Author)
Corporate Author: SpringerLink (Online service)
Format: eBook
Language:English
Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 1993.
Edition:1st ed. 1993.
Series:Springer eBook Collection.
Subjects:
Graph theory.
Organic chemistry.
Chemistry, Physical and theoretical.
Electronic resources (E-books)
Online Access:Click to view e-book
Holy Cross Note:Loaded electronically.
Electronic access restricted to members of the Holy Cross Community.
Table of Contents:
  • 1. Small Conjugated Polyenes
  • 1.1 Introduction
  • 1.2 Hückel Molecular Orbital Calculations
  • 1.3 Graph Theoretical Terminology
  • 1.4 Determining Characteristic Polynomials
  • 1.5 Determining Select Eigenvalues by Embedding
  • 1.6 Eigenvectors
  • 1.7 References
  • 1.8 Problems
  • 2. Decomposition of Molecules with n-Fold Symmetry
  • 2.1 Introduction
  • 2.2 Decomposition of Molecules with 2-Fold Symmetry
  • 2.3 Molecules with n-Fold Symmetry
  • 2.4 References
  • 2.5 Problems
  • 3. Heterocyclic and Organometallic Molecules
  • 3.1 Introduction
  • 3.2 Heterocyclic and Related Molecules
  • 3.3 Characteristic Polynomials of ?-Hydrocarbon-Iron Tricarbonyl Complexes
  • 3.4 References
  • 3.5 Problems
  • 4. Large Conjugated Polyenes
  • 4.1 Introduction
  • 4.2 Molecular Orbital Solution of Buckminsterfullerene
  • 4.3 MO Solution of 3-Fold Coronene Derivatives
  • 4.4 Embedding of Benzenoid Hydrocarbons
  • 4.5 References
  • 4.6 Problems
  • Appendix A. BASIC Program for Finding the Real Roots of a Monic Polynomial
  • Compound Index
  • General Index.

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