Molecular Orbital Calculations Using Chemical Graph Theory

  • Jerry Ray Dias

Table of contents

  1. Front Matter
    Pages II-XI
  2. Jerry Ray Dias
    Pages 1-28
  3. Jerry Ray Dias
    Pages 69-94
  4. Jerry Ray Dias
    Pages 95-110
  5. Back Matter
    Pages 111-116

About this book


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 chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive at answers quickly without the aid of a group theory or a computer program of which the experimentalist has no understanding. The merging of mathematical graph theory with chemical theory is the formalization of what most chemists do in a more or less intuitive mode. Chemists currently use graphical images to embody chemical information in compact form which can be transformed into algebraical sets. Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations and is, thereby, in-itself-by-itself an important discipline of study.


Graphentheorie Molekülorbital fullerenes graph theory graphs vertices

Authors and affiliations

  • Jerry Ray Dias
    • 1
  1. 1.Department of ChemistryUniversity of MissouriKansas CityUSA

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag Berlin Heidelberg 1993
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-56134-7
  • Online ISBN 978-3-642-77894-0
  • Buy this book on publisher's site