Graph Theoretical Approaches to Chemical Reactivity: Understanding Chemical Reactivity, cartea 9
Editat de Danail D. Bonchev, O.G. Mekenyanen Limba Engleză Paperback – 11 oct 2012
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Specificații
ISBN-13: 9789401045261
ISBN-10: 9401045267
Pagini: 300
Ilustrații: XI, 283 p.
Dimensiuni: 160 x 240 x 16 mm
Greutate: 0.42 kg
Ediția:Softcover reprint of the original 1st ed. 1994
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Understanding Chemical Reactivity
Locul publicării:Dordrecht, Netherlands
ISBN-10: 9401045267
Pagini: 300
Ilustrații: XI, 283 p.
Dimensiuni: 160 x 240 x 16 mm
Greutate: 0.42 kg
Ediția:Softcover reprint of the original 1st ed. 1994
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Understanding Chemical Reactivity
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
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.