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Topological approach to the chemistry of conjugated molecules

Author: Ante Graovac; Ivan Gutman; Nenad Trinajstić
Publisher: Berlin ; New York : Springer-Verlag, 1977.
Series: Lecture notes in chemistry, 4.
Edition/Format:   Print book : EnglishView all editions and formats
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Additional Physical Format: Online version:
Graovac, Ante.
Topological approach to the chemistry of conjugated molecules.
Berlin ; New York : Springer-Verlag, 1977
(OCoLC)561227736
Document Type: Book
All Authors / Contributors: Ante Graovac; Ivan Gutman; Nenad Trinajstić
ISBN: 0387084312 9780387084312 3540084312 9783540084310
OCLC Number: 3202846
Description: vii, 123 pages : illustrations ; 25 cm.
Contents: 1. Introduction.- 2. Graphs in Chemistry.- 2.1. Basic Definitions and Concepts of Graph Theory.- 2.1.1. Definition of a Graph.- 2.1.2. The Adjacency Matrix of a Graph.- 2.1.3. Isomorphism of the Graphs.- 2.1.4. Further Characterization of a Graph.- 2.2. Graphs and Topology.- 2.2.1. Path, Length and Distance.- 2.2.2. Neighbours. The Invariants of a Graph.- 2.2.3. Ring and Oriented Ring. Regular and Complete Graphs. The Ring and the Edge Components of a Graph.- 2.2.4. Sachs Graphs with N Vertices.- 2.3. Graphs Representing Conjugated Molecules.- 2.3.1. Planar Graphs. Colouring of Graphs.- 2.3.2. Huckel Graphs.- 2.3.3. Trees. Benzenoid Graphs.- 2.4. Graph Spectrum. Sachs Theorem.- 2.4.1. Graph Spectrum.- 2.4.2. Graph Spectral Properties of Particular Classes of Graphs.- 2.4.3. Sachs Theorem.- 2.5. Topology and Simple Molecular Orbital Model.- 2.6. Application of the Coulson-Sachs Graphical Method.- 2.7. Extension of Graph-Theoretical Considerations to Mobius Structures.- 3. Total Pi-Electron Energy.- 3.1. Introduction.- 3.2. Identities And Inequalities.- 3.2.1. The Fundamental Identity.- 3.2.2. Relations Between Epi The Adjacency Matrix and the Density Matrix.- 3.2.3. The Loop Rule.- 3.2.4. Inequalities for Epi.- 3.3. The Coulson Integral Formula.- 3.3.1. The First Integral Formula.- 3.3.2. Further Coulson-Type Formulas. I.- 3.3.3. An Application of the Coulson Integral Formula: The Tree with Maximal Energy.- 3.3.4. Further Coulson-Type Formulae. II.- 3.3.5. A Class of Approximate Topological Formulas for Epi.- 3.4. Topological Factors Determining the Gross Part of Epi.- 3.5. The Influence of Cycles: The Huckel Rule.- 3.5.1. General Considerations.- 3.5.2. The Huckel Rule.- 3.5.3 An Application: The Huckel Rule for Annulenes.- 3.5.4. Extension of the Huckel Rule to Nonalternant Systems.- 3.6. The Influence of KekulE Structures.- 3.6.1. Structure Count and Algebraic Structure Count.- 3.6.2. The Basic Postulate of Resonance Theory.- 3.7. The Influence of Branching.- 3.7.1. Violation of the Basic Postulate of Resonance Theory.- 3.8. Summary.- 4. Resonance Energy.- 4.1. Introduction.- 4.2. Classical and Dewar Resonance Energies.- 4.3. Topological Resonance Energy.- 4.3.1. The Mathematical Basis.- 4.3.2. The Computation of the Acyclic Polynomial.- 4.4. Tre as a Criterion of Aromatic Stability. Correlation with Experimental Findings.- 4.5. Concluding Remarks.- 5. Reactivity of Conjugated Structures.- 5.1. Localization Energy.- 5.2. Dewar Number.- 5.3. Topological Approach to Localization Energy.- 5.4. Topological Aspect of Dewar Number.- 5.5. Nonbonding Molecular Orbitals.- 6. Conclusions.- 7. Literature.
Series Title: Lecture notes in chemistry, 4.
Responsibility: Ante Graovac, Ivan Gutman, Nenad Trinajstić.
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