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Graph Theoretical Approaches to Chemical Reactivity

  • Book
  • © 1994

Overview

Editors:
  1. Danail Bonchev

    1. Higher Institute of Chemical Technology, Burgas, Bulgaria

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    You can also search for this editor in PubMed   Google Scholar

  2. Ovanes Mekenyan

    1. Higher Institute of Chemical Technology, Burgas, Bulgaria

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    You can also search for this editor in PubMed   Google Scholar

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

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Table of contents (9 chapters)

  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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Keywords

About this book

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.

Editors and Affiliations

  • Higher Institute of Chemical Technology, Burgas, Bulgaria

    Danail Bonchev, Ovanes Mekenyan

Bibliographic Information

  • Book Title: Graph Theoretical Approaches to Chemical Reactivity

  • Editors: Danail Bonchev, Ovanes Mekenyan

  • Series Title: Understanding Chemical Reactivity

  • DOI: https://doi.org/10.1007/978-94-011-1202-4

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 1994

  • Hardcover ISBN: 978-0-7923-2837-7Published: 30 June 1994

  • Softcover ISBN: 978-94-010-4526-1Published: 11 October 2012

  • eBook ISBN: 978-94-011-1202-4Published: 06 December 2012

  • Edition Number: 1

  • Number of Pages: XI, 283

  • Topics: Physical Chemistry, Discrete Mathematics in Computer Science

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