Topology in Chemistry :Discrete Mathematics of Molecules

Publication subTitle :Discrete Mathematics of Molecules

Author: Rouvray   D H;King   R B  

Publisher: Elsevier Science‎

Publication year: 2002

E-ISBN: 9780857099617

P-ISBN(Paperback): 9781898563761

P-ISBN(Hardback):  9781898563761

Subject: O6-0 chemical principle and method

Language: ENG

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Description

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.

  • Focuses on the role played by topological indices in the description and characterisation of molecular species
  • Records the proceedings of the Harry Weiner Memorial Conference on the Role of Topo

Chapter

Front Cover

pp.:  1 – 4

Biographical Sketches

pp.:  3 – 6

Copyright Page

pp.:  5 – 8

Preface

pp.:  6 – 14

Table of Contents

pp.:  8 – 2

Chapter 2. The Rich Legacy of Half a Century of the Wiener Index

pp.:  29 – 51

Chapter 3. Mathematical and Chemical Analysis of Wiener’s Polarity Number

pp.:  51 – 71

Chapter 4. The Wiener Number - Some Applications and New Developments

pp.:  71 – 102

Chapter 5. A Comparison Between Various Topological Indices, Particularly Between the Index J and Wiener's Index W

pp.:  102 – 126

Chapter 6. Applications of Topological Indices in the Property/ Bioactivity/ Toxicity Prediction of Chemicals

pp.:  126 – 198

Chapter 7. The Wiener Number in the Context of Generalized Topological Indices

pp.:  198 – 221

Chapter 8. Mixed Higher-Order Connectivity-Pseudoconnectivity Terms

pp.:  221 – 262

Chapter 9. On the Structural Interpretation of Topological Indices

pp.:  262 – 305

Chapter 10. Graph Geometry via Metrics

pp.:  305 – 329

Chapter 11. Molecular Informatics and Topology in Chemistry

pp.:  329 – 346

Chapter 12. The Generation of Formulas for Isomers

pp.:  346 – 357

Chapter 13. Say it With Numbers

pp.:  357 – 374

Chapter 14. Three-dimensional Analogues of Kekulé Structures for Deltahedral Boranes

pp.:  374 – 401

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