Graph Theoretical Approaches to Chemical Reactivity

1. Front Matter

   Pages i-xi

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2. Introduction to Graph Theory

   • Haruo Hosoya

   Pages 1-36

3. The Interplay Between Graph Theory and Molecular Orbital Theory

   • Nenad Trinajstić, Zlatko Mihalić, Ante Graovac

   Pages 37-72

4. Topological Control of Molecular Orbital Theory: A Comparison of µ2-Scaled Hückel Theory and Restricted Hartree-Fock Theory for Boranes and Carboranes

   • Roger Rousseau, Stephen Lee

   Pages 73-108

5. Polyhedral Dynamics

   • R. B. King

   Pages 109-135

6. Reaction Graphs

   • Alexandru T. Balaban

   Pages 137-180

7. Discrete Representations of Three-Dimensional Molecular Bodies and Their Shape Changes in Chemical Reactions

   • Paul G. Mezey

   Pages 181-208

8. The Invariance of Molecular Topology in Chemical Reactions

   • Eugeny V. Babaev

   Pages 209-220

9. Topological Indices and Chemical Reactivity

   • Ovanes Mekenyan, Subhash C. Basak

   Pages 221-239

10. Graph-Theoretical Models of Complex Reaction Mechanisms and their Elementary Steps

    • Oleg N. Temkin, Andrey V. Zeigarnik, Danail Bonchev

    Pages 241-275

11. Back Matter

    Pages 277-283

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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.

• chemical reaction
• graph theory
• inorganic chemistry
• patterns
• structure

• Higher Institute of Chemical Technology, Burgas, Bulgaria

  Danail Bonchev, Ovanes Mekenyan

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