Overview

This text concentrates 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, current 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. The text is suitable for researchers, teachers and students in all areas of chemistry.

Full Product Details

Author:   Danail D. Bonchev ,  O.G. Mekenyan
Publisher:   Springer
Imprint:   Springer
Volume:   9
Dimensions:   Width: 17.00cm , Height: 1.70cm , Length: 24.40cm
Weight:   1.320kg
ISBN:  

9780792328377

ISBN 10:   079232837
Pages:   283
Publication Date:   30 June 1994
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

1. Introduction to Graph Theory.- 1. Chemical Graph Theory.- 2. Representation and Characterization of a Graph.- 3. Realization of a Graph.- 4. Operations on Graphs.- 5. References.- 2. The Interplay Between Graph Theory and Molecular Orbital Theory.- 1. Introduction.- 2. Fundamentals of Graph Theory.- 3. Isomorphism of Graph Spectral Theory and Hückel Molecular Orbital Theory.- 4. Hückel Spectrum.- 5. Topological Effect on Molecular Orbitals.- 6. The HOMO-LUMO Separation.- 7. Topological Charge Stabilization.- 8. Localization Energy.- 9. Concluding Remarks.- 10. References.- 3. Topological Control of Molecular Orbital Theory:A Comparison of µ2-Scaled HüCkel Theory and Restricted Hartree-Fock Theory for Boranes and Carboranes.- 1. Introduction.- 2. Calculational Method.- 3. The Method of Moments.- 4. Elemental Boron.- 5. BnHn2-Clusters.- 6. The ?-Parameter of B10H102-.- 7. Reaction Pathways.- 8. Conclusion.- 9. References.- 4. Polyhedral Dynamics.- 1. Introduction.- 2. The Topology of Polyhedra.- 3. Polyhedral Isomerizations.- 4. Microscopic Models: Diamond-Square-Diamond Processes and Gale Diagrams.- 5. Macroscopic Models: Topological Representations.- 6. Literature References.- 5. Reaction Graphs.- 1. Introduction.- 2. Reaction Graphs of Rearrangements Via Carbocations.- 3. Automerization of Bulvalene, Other Valence Isomers of Annulenes,and Azabullvalene.- 4. Rotation in Molecular Propellers.- 5. Reaction Graphs for Rearrangements of Metallic Complexes.- 6. Xenon Hexafluoride.- 7. Heptaphosphide Trianion.- 8. Kinetic Graphs, Synthon Graphs, and Graph Transforms.- 9. Conclusions.- 10. References.- 6. Discrete Representations of Three-Dimensional Molecular Bodies and Their Shape Changes in Chemical Reactions.- 1. Introduction and Review of Basic TopologicalConcepts of Molecular Shape Representation.- 2. Molecular Shape Representation by Nuclear Potential Contours(NUPCO’s).- 3. Topological Patterns of NUPCO Sequences.- 4. Shape Changes of NUPCO Sequences Along Reaction Paths and in Conformational Domains.- 5. Shape Changes of NUPCO’s in Conformational Changes and inMolecular Deformations; NUPCO Shape Invariance Domains of the Configuration Space.- 6. Local Shape Invariance of NUPCO’s and the Transfer of FunctionalGroups in Chemical Reactions.- 7. Summary.- 8. References.- 7. The Invariance of Molecular Topology in Chemical Reactions.- 1. Introduction.- 2. From a Lewis Diagram to the Pseudo-Graph and Graphoid.- 3. From Graph (Graphoid) to Surface.- 4. What Is the Topological Homeomorphism from the Chemical Pointof View?.- 5. The Invariance of the Euler Characteristic in Chemical Reactions.- 6. The Main Theorem.- 7. Conclusion.- 8. References and Notes.- 8. Topological Indices and Chemical Reactivity.- 1. Introduction.- 2. Basic Principles Underlying the Topological Nature of Chemical Reactivity.- 3. Molecular Topology and Topological Invariants.- 4. Applications of Topological Indices to Chemical Reactivity.- 5. Conclusions.- 6. References.- 9. Graph-Theoretical Models of Complex Reaction Mechanisms and Their Elementary Steps.- 1. Introduction.- 2. Graph-Theoretical Approach to Studies in the Elementary Stepsof Complex Reactions.- 3. Classification and Coding of Linear Reaction Mechanisms By UsingKinetic Graphs.- 4. Application of Bipartite Graphs and Stoichiometric Matrices to theDescription of Linear and Nonlinear Reaction Mechanisms.- 5. Topological Aspects of Complex Reaction Mechanisms.- 6. References.

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