Theory of Coronoid Hydrocarbons II

Häftad, Engelska, 1994

Del 62 i serien Lecture Notes in Chemistry

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Beskrivning

The authors demonstrate a piece of mathematical chemistry in a form which is a relatively new branch in science. They apply graph theory to chemical graphs representing polycyclic conjugated hydrocarbons. The scope is mainly limited to coronoids. The area is interdisciplinary, penetrating into mathematics, chemistry and computer science. Enumerations of chemical graphs are executed by algebraic methods on one hand and computer programming on the other.

Produktinformation

Utgivningsdatum:1994-07-28
Mått:155 x 235 x 18 mm
Vikt:482 g
Format:Häftad
Språk:Engelska
Serie:Lecture Notes in Chemistry
Antal sidor:300
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783540581383

Utforska kategorier

Innehållsförteckning

1 – Introduction and Chemical Relevance.- 1.1 Reiteration.- 1.2 Motivation.- 1.3 Cycloarenes.- 1.4 Annulenes, Annulenoannulenes, and Annulene Derivatives.- 1.5 Antikekulene.- 1.6 Corannulene.- 1.7 Cyclacenes.- 1.8 Buckminsterfullerene.- 1.9 Nomenclature and Coding.- 1.10 Conclusion.- 2 – Classification of Polygonal Systems, and Some Aspects of KekulÉ Structures.- 2.1 Introduction.- 2.2 Classification of Single Coronoids in Relation to Kekulé Structures.- 2.3 Degenerate and Generalized Single Coronoids.- 2.4 Examples of Single Coronoids, and Their Kekulé Structure Counts.- 2.5 Survey of Kekulé Structure Counts for Single Coronoids.- 2.6 Isospectral Single Coronoids.- 2.7 Some Main Classes of Polyhexes.- 2.8 Examples of Graph—Theoretically Nonplanar Polyhexes.- 2.9 Polygonal Systems.- 3 – Benzenoids, Single Coronoids and Multiple Coronoids.- 3.1 General Considerations, Basic Definitions, and Terminology.- 3.2 Invariants and Relations Between Them.- 3.3 Additional Definitions, Terminology and Relations.- 3.4 First Enumeration Results for Benzenoids and Coronoids.- 3.5 Smallest Multiple Coronoids.- 3.6 Perfect and Imperfect Extremal Coronoids.- 3.7 Chemical Formulas.- 3.8 Numbers of Isomers.- 4 – Invariants of Single Coronoids.- 4.1 Introduction.- 4.2 Summary of Invariants and Relations Between Them.- 4.3 Maximum Number of Internal Vertices, and Minimum Number of Hexagons.- 4.4 Possible Values of Invariants.- 4.5 Upper and Lower Bounds for Some Invariants.- 4.6 Minimum Number of Vertices of Degree Two, and Maximum Number of Hexagons.- 5 – Chemical Formulas of Single Coronoids.- 5.1 Introduction.- 5.2 Terminology.- 5.3 Inequalities in Terms of the Formula Coefficients.- 5.4 Circumscribing and Excising.- 5.5 Extremal Single Coronoids and Some of TheirSubclasses.- 5.6 Extreme Single Coronoids.- 5.7 Table of Formulas.- 5.8 Single Coronoid Isomers and Number of Edges.- 6 – Further Studies of The Chemical Formulas of Single Coronoids.- 6.1 Introduction.- 6.2 Ground Forms and Higher Members.- 6.3 Formula Index.- 6.4 A Property of Circumscribing.- 6.5 Building-Up.- Supplement.- 7 - Generation and Enumeration of Single Coronoid Isomers.- 7.1 Tabulation of Complete Data.- 7.2 Forms.- 7.3 Methods of Generation.- 7.4 Circular Single Coronoids.- 7.5 Circular Benzenoids Perforated by Phenalene Hole.- 7.6 Circular Benzenoids Perforated by Coronene Hole.- 7.7 Supplementary Enumeration Data.- 8 – Theorems for Single Coronoids.- 8.1 Introduction.- 8.2 Some Basic Concepts.- 8.3 A Property of Kekulé Structures.- 8.4 Essentially Disconnected Single Coronoids.- 8.5 Normal Single Coronoids.- 8.6 Regular Single Coronoids.- 8.7 Half Essentially Disconnected Single Coronoids.- 8.8 Kekuléan and Non-Kekuléan Single Coronoids.