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Graph Theoretical Approaches to Chemical Reactivity

  • Danail Bonchev
  • Ovanes Mekenyan

Part of the Understanding Chemical Reactivity book series (UCRE, volume 9)

Table of contents

  1. Front Matter
    Pages i-xi
  2. Haruo Hosoya
    Pages 1-36
  3. Nenad Trinajstić, Zlatko Mihalić, Ante Graovac
    Pages 37-72
  4. R. B. King
    Pages 109-135
  5. Alexandru T. Balaban
    Pages 137-180
  6. Ovanes Mekenyan, Subhash C. Basak
    Pages 221-239
  7. Oleg N. Temkin, Andrey V. Zeigarnik, Danail Bonchev
    Pages 241-275
  8. Back Matter
    Pages 277-283

About this book

Introduction

The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.

Keywords

chemical reaction graph theory inorganic chemistry patterns structure

Editors and affiliations

  • Danail Bonchev
    • 1
  • Ovanes Mekenyan
    • 1
  1. 1.Higher Institute of Chemical TechnologyBurgasBulgaria

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