Topology in Chemistry

Discrete Mathematics of Molecules


  • D H Rouvray
  • R B King, University of Georgia, USA

This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings.

The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener.
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Book information

  • Published: April 2002
  • Imprint: Woodhead Publishing
  • ISBN: 978-1-898563-76-1

Table of Contents

Life and times of Harry Wiener; The rich legacy of half a century of the Wiener index; Mathematical and chemical analysis of Wiener’s polarity number; The wiener number: Some applications and new developments; A comparison between various topological indices; Manifold applications of topological indices; Mixed higher-order connectivity-pseudo-connectivity terms; The structural interpretation of topological indices; Graph geometry via metrics; Molecular informatics and topology in chemistry; The generation of formulas for isomers; The role of numbers in topological chemistry; 3-dimensional analogues of kekule structures for deltahedral boranes.