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Topological Approach to the Chemistry of Conjugated Molecules: Lecture Notes in Chemistry, cartea 4

Autor A. Graovac, I. Gotman, N. Trinajstic
en Limba Engleză Paperback – aug 1977
"The second step is to determine constitution, Le. which atoms are bonded to which and by what types of bond. The result is ex­ pressed by a planar graph (or the corresponding connectivity mat­ rix) •••• In constitutional formulae, the atoms are represented by letters and the bonds by lines. They describe the topology of the molecule." VLADIMIR PRELOG, Nobel Lecture, December l2;h 1975. In the present notes we describe the topological approach to the che­ mistry of conjugated molecules using graph-theoretical concepts. Con­ jugatedstructures may be conveniently studied using planar and connec­ ted graphs because they reflect in the simple way the connectivity of their pi-centers. Connectivity is important topological property of a molecule which allows a conceptual qualitative understanding, via a non­ numerical analysis, of many chemical phenomena or at least that part of phenomenon which depends on topology. This would not be possible sole­ ly by means of numerical (molecular orbital) analysis.
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Specificații

ISBN-13: 9783540084310
ISBN-10: 3540084312
Pagini: 136
Ilustrații: X, 124 p.
Dimensiuni: 170 x 244 x 7 mm
Greutate: 0.23 kg
Ediția:Softcover reprint of the original 1st ed. 1977
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Lecture Notes in Chemistry

Locul publicării:Berlin, Heidelberg, Germany

Public țintă

Research

Cuprins

1. Introduction.- 2. Graphs in Chemistry.- 2.1. Basic Definitions and Concepts of Graph Theory.- 2.2. Graphs and Topology.- 2.3. Graphs Representing Conjugated Molecules.- 2.4. Graph Spectrum. 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 Möbius Structures.- 3. Total Pi-Electron Energy.- 3.1. Introduction.- 3.2. Identities And Inequalities.- 3.3. The Coulson Integral Formula.- 3.4. Topological Factors Determining the Gross Part of Epi.- 3.5. The Influence of Cycles: The Hückel Rule.- 3.6. The Influence of KekulÉ Structures.- 3.7. The Influence of Branching.- 3.8. Summary.- 4. Resonance Energy.- 4.1. Introduction.- 4.2. Classical and Dewar Resonance Energies.- 4.3. Topological Resonance Energy.- 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.