Cyvin, S: Theory of Coronoid Hydrocarbons II
(Sprache: Englisch)
The present monograph is a continuation of Cyvin SJ, Brunvoll J and Cyvin (1991c), a reference to be found in Bibliography. Naturally, the previous volume is cited frequently here. For the sake of brevity, it is referred to as "Volume I". References to...
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Klappentext zu „Cyvin, S: Theory of Coronoid Hydrocarbons II “
The present monograph is a continuation of Cyvin SJ, Brunvoll J and Cyvin (1991c), a reference to be found in Bibliography. Naturally, the previous volume is cited frequently here. For the sake of brevity, it is referred to as "Volume I". References to different chapters, sections or paragraphs are given like Vol. 1-1, 1-1.2 or 1-1.2.2, respectively. Also tables and equations in "Volume I" are cited; the very last equation therein, for instance, is Vol. I-{9.9). The present text spans from references to organic syntheses or attempted organic syntheses - - to stringent mathematical theorems proved by graph-theoretical methods. Enumerations of coronoid systems is a substantial part of the work. Algebraic methods involving combinatorics and generating functions are employed on one hand, and computer programming on the other. The whole book is supposed to demonstrate a piece of mathematical chemistry, which can be characterized as lying on the "interfaces between mathematics, chemistry and computer science", a formulation used for the MATH/CHEM/COMP Conferences; d. Cyvin SJ, Brunvoll and Cyvin (1989d) in Bibliography. Financial support to BNC from the Norwegian Council for Science and the Humanities is gratefully acknowledged.
Inhaltsverzeichnis zu „Cyvin, S: Theory of Coronoid Hydrocarbons II “
1 - Introduction and Chemical Relevance.- 1.1 Reiteration.- 1.2 Motivation.- 1.2.1 General Viewpoints.- 1.2.2 Alkane Isomers.- 1.3 Cycloarenes.- 1.3.1 The Story of Kekulene Revisited.- 1.3.2 Other Cycloarenes.- 1.3.3 The Story of Kekulene Continues.- 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.- 2.4.1 Regular Single Coronoids.- 2.4.2 Essentially Disconnected Single Coronoids.- 2.4.3 Additional Instructive Examples.- 2.4.4 Irregular Single Coronoids With Isolated Internal Vertices.- 2.5 Survey of Kekulé Structure Counts for Single Coronoids.- 2.5.1 Combinatorial Formulas.- 2.5.2 Algorithm and Annulenoid Kekulé Structures for Primitive Coronoids.- 2.5.3 General Solution Convenient for Computer Programming.- 2.5.4 Supplementary References.- 2.6 Isospectral Single Coronoids.- 2.7 Some Main Classes of Polyhexes.- 2.7.1 Introduction.- 2.7.2 Hexagonal and Trigonal Lattices, and the Dualist.- 2.7.3 Helicenes and Corohelicenes.- 2.7.4 Planarity and Nonplanarity.- 2.8 Examples of Graph-Theoretically Nonplanar Polyhexes.- 2.8.1 Cyclohelicenes.- 2.8.2 Möbius-Polyhexes.- 2.9 Polygonal Systems.- 2.9.1 Introduction.- 2.9.2 Mono-q-Polyhexes.- 2.9.3 Holes and Polygons.- 2.9.4 Cluster Systems.- 3 - Benzenoids, Single Coronoids and Multiple Coronoids.- 3.1 General Considerations, Basic Definitions, and Terminology.- 3.2 Invariants and Relations Between Them.- 3.2.1 Specifications.- 3.2.2 Relations.- 3.2.3 Outer and Inner Perimeters.- 3.3 Additional Definitions, Terminology and Relations.- 3.3.1 Corona Holes.- 3.3.2 Associated Benzenoid and Perforated
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Benzenoid.- 3.3.3 Naphthalenic Coronoid.- 3.3.4 Extremal Coronoid.- 3.4 First Enumeration Results for Benzenoids and Coronoids.- 3.5 Smallest Multiple Coronoids.- 3.5.1 Introduction.- 3.5.2 Basic Assumptions.- 3.5.3 Algorithm for Construction of Smallest Multiple Coronoids.- 3.5.4 Discussion and Depiction of Forms.- 3.5.5 Pericondensed Smallest Multiple Coronoids.- 3.6 Perfect and Imperfect Extremal Coronoids.- 3.6.1 Introduction.- 3.6.2 Numbers of Hexagons and of Internal Vertices.- 3.6.3 Catacondensed Extremal Coronoids.- 3.6.4 Extension to Pericondensed Extremal Coronoids.- 3.7 Chemical Formulas.- 3.7.1 Introduction and Notation.- 3.7.2 Inequalities for the Formula Coefficients.- 3.7.3 Table of Formulas.- 3.8 Numbers of Isomers.- 3.8.1 Definition and Notation.- 3.8.2 Numerical Values.- 4 - Invariants of Single Coronoids.- 4.1 Introduction.- 4.2 Summary of Invariants and Relations Between Them.- 4.2.1 Summary of Relations.- 4.2.2 Connectivity and the Dias Parameter.- 4.3 Maximum Number of Internal Vertices, and Minimum Number of Hexagons.- 4.3.1 Maximum Number of Internal Vertices, and Extremal Single Coronoids.- 4.3.2 Minimum Number of Hexagons.- 4.3.3 Spiral Walk.- 4.3.4 Perforated Polycircumcoronenes.- 4.4 Possible Values of Invariants.- 4.5 Upper and Lower Bounds for Some Invariants.- 4.5.1 General.- 4.5.2 Functions of the Number of Hexagons and of the Number of Internal Vertices.- 4.5.3 Functions of Invariants Other Than the Number of Hexagons and the Number of Internal Vertices.- 4.6 Minimum Number of Vertices of Degree Two, and Maximum Number of Hexagons.- 4.6.1 Minimum Number of Vertices of Degree Two.- 4.6.2 Maximum Number of Hexagons, and Circular Single Coronoids.- 4.6.3 Spiral Walk.- 4.6.4 Detailed Analysis.- 5 - Chemical Formulas of Single Coronoids.- 5.1 Introduction.- 5.2 Terminology.- 5.3 Inequalities in Terms of the Formula Coefficients.- 5.3 1 When is a Given Formula Compatible With a Single Coronoid?.- 5.3.2 Supplementary Inequalities.- 5.4 Circumscribing and Excising.- 5.4.1 Introduction.- 5.4.2 Definitions of Circumscribing and Excising for Coronoids.- 5.4.3 Possibilities of Circumscribing and Excising.- 5.4.4 Generalization for k-Fold Circumscribing and k--Fold Excising.- 5.4.5 Core Coronoids.- 5.4.6 Algebraic Treatment.- 5.4.7 Catacondensed Single Coronoids.- 5.4.8 Naphthalenic Single Coronoids.- 5.5 Extremal Single Coronoids and Some of Their Subclasses.- 5.5.1 Extremal Single Coronoids.- 5.5.2 Circumextremal Single Coronoids.- 5.5.3 Circular Single Coronoids.- 5.6 Extreme Single Coronoids.- 5.6.1 Definition.- 5.6.2 Formula.- 5.6.3 Nonextremal 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.- 6.2.1 Introduction.- 6.2.2 Definitions and Preliminary Treatment.- 6.2.3 Perfect and Imperfect Ground Forms.- 6.2.4 Formulas for Perfect Ground Forms and for Higher Members.- 6.2.5 Formulas for Imperfect Ground Forms.- 6.2.6 Depictions.- 6.2.7 Mapping of Formulas.- 6.3 Formula Index.- 6.4 A Property of Circumscribing.- 6.5 Building-Up.- 6.5.1 Introduction and Basic Concepts.- 6.5.2 Fundamental Building-Up Principle.- 6.5.3 Addition Units.- 6.5.4 Application of the Fundamental Building-Up Principle to Isomers.- 6.5.5 Simplified Building-Up Principles.- 6.5.6 Formations Available for Addition.- 6.5.7 Further Deductions.- Supplement.- Introductory Remarks.- Summary of Formulas and Definitions.- Conclusion.- 7 - Generation and Enumeration of Single Coronoid Isomers.- 7.1 Tabulation of Complete Data.- 7.1.1 Introduction and Survey.- 7.1.2 Classification According to neo and the Color Excess.- 7.1.3 Classification According to the Corona Holes.- 7.2 Forms.- 7.3 Methods of Generation.- 7.3.1 Introduction.- 7.3.2 Application of the Fundamental Building-Up Principle.- 7.3.3 Perforating Benzenoids.- 7.3.4 Examples and Discussion.- 7.4 Circular Single Coronoids.- 7.4.1 Introduction.- 7.4.2 Methods.- 7.4.3 Sample Analysis.- 7.4.4 Extension to All Circular Single Coronoids.- 7.5 Circular Benzenoids Perforated by Phenalene Hole.- 7.5.1 Introduction.- 7.5.2 The Systems.- 7.5.3 Results of Enumeration.- 7.6 Circular Benzenoids Perforated by Coronene Hole.- 7.6.1 Introduction.- 7.6.2 The Systems.- 7.6.3 Results of Enumeration.- 7.7 Supplementary Enumeration Data.- 8 - Theorems for Single Coronoids.- 8.1 Introduction.- 8.2 Some Basic Concepts.- 8.2.1 Additions.- 8.2.2 Alternating Cycles.- 8.2.3 Edge Cuts.- 8.3 A Property of Kekulé Structures.- 8.4 Essentially Disconnected Single Coronoids.- 8.4.1 Properties and Lemmas.- 8.4.2 Main Theorem.- 8.4.3 "Essentially Disconnected Coronoids" are Essentially Disconnected.- 8.5 Normal Single Coronoids.- 8.6 Regular Single Coronoids.- 8.6.1 Definition.- 8.6.2 A Criterion for a Single Coronoid to be Regular.- 8.7 Half Essentially Disconnected Single Coronoids.- 8.7.1 Introductory Remark.- 8.7.2 Main Theorem.- 8.7.3 New Definition.- 8.7.4 Example.- 8.8 Kekuléan and Non-Kekuléan Single Coronoids.- 8.8.1 Introduction.- 8.8.2 Old Theorem.- 8.8.3 Additional Basic Concepts and Properties.- 8.8.4 Main Theorem.
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Bibliographische Angaben
- Autoren: S. J. Cyvin , J. Brunvoll , R. S. Chen , B. N. Cyvin , F. J. Zhang
- xii, 300 Seiten, 326 Schwarz-Weiß-Abbildungen, Maße: 15,5 x 23,5 cm, Kartoniert (TB), Englisch
- Verlag: Springer Berlin
- ISBN-10: 3540581383
- ISBN-13: 9783540581383
- Erscheinungsdatum: 28.07.1994
Sprache:
Englisch
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