عنوان

Graph Theoretical Approaches to Chemical Reactivity

9401045267

9401112029

9789401045261

9789401112024

b595695

Graph Theoretical Approaches to Chemical Reactivity

[Book]

edited by Danail Bonchev, Ovanes Mekenyan.

Dordrecht

Springer Netherlands : Imprint : Springer

1994

(296 pages)

Understanding chemical reactivity, 9.

1. Introduction to Graph Theory; H. Hosoya. 2. The Interplay between Graph Theory and Molecular Orbital Theory; N. Trinajistic, Z. Mihalic, A. Graovac. 3. Topological Control of Molecular Orbital Theory: a Comparison of mu2-Scaled Huckel Theory and Restricted Hartree-Fock Theory for Boranes and Carboranes; R. Rousseau, S. Lee. 4. Polyhedral Dynamics; R.B. King. 5. Reaction Graphs; A.T. Balaban. 6. Discrete Representations of Three-Dimensional Molecular Bodies and their Shape Changes in Chemical Reactions; P.G. Mezey. 7. The Invariance of Molecular Topology in Chemical Reactions; E.V. Babaev. 8. Topological Indices and Chemical Reactivity; O. Mekenyan, S.C. Basak. 9. Graph-Theoretical Models of Complex Reaction Mechanisms and their Elementary Steps; O.N. Temkin, A.V. Zeigarnik, D. Bonchev. Index.

This is the first book to concentrate on elucidating chemical reactivity from the viewpoint of molecular topology. Describing the most fundamental structural patterns in molecules, topology and graph theory are regarded to be the ideal tools for exploring the relationships between the structure and the properties of chemical compounds. A team of internationally recognized experts from seven countries present a variety of graph-theoretical and topological approaches to chemical reactivity. The specific topics covered include among others, the latest developments in the interplay between graph theory and molecular orbital theory, three dimensional molecular shapes and their changes, isomerization reactions in organic and inorganic chemistry, topological indices and their application to structure-reactivity relationships and mechanistic studies. Useful topology-based reactivity rules and more general principles controlling topology changes in chemical reactions are also presented.
For researchers, teachers and students in all areas of chemistry.

Graph theory.

Reactivity (Chemistry)

edited by Danail Bonchev, Ovanes Mekenyan.

Danail Bonchev

Ovanes Mekenyan

[Book]

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