Bonchev / Mekenyan Graph Theoretical Approaches to Chemical Reactivity

1994
ISBN: 978-94-011-1202-4
Verlag: Springer Netherland
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, Band 9, 283 Seiten, eBook

Reihe: Understanding Chemical Reactivity

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.

Zielgruppe

Research

Autoren/Hrsg.

Bonchev, Danail D.

Mekenyan, O.G.

Inhaltsverzeichnis

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 Hückel 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.