Theory of Coronoid Hydrocarbons

ISBN-13: 9783540535775 / Angielski / Miękka / 1991 / 174 str.

Sven J. Cyvin; Jon Brunvoll; Bjorg N. Cyvin

Opis

The mathematical treatment of coronoid hydrocarbons is a continuation of the authors' previous book "Kekule Structures" "in Benzenoid Hydrocarbons" (Lecture Notes in Chemistry, Vol. 46). The book addresses theoretical and mathematical chemists and graduate students. The treatment includes topological properties of coronoid systems, their enumeration and classification, the number of Kekule structures and of aromatic sextets.

Spis treści

I — Introduction.- 1 — Coronoid Hydrocarbons.- 1.1 Introduction.- 1.2 Cycloarenes.- 1.2.1 The Story of Kzkulen.- 1.2.2 Other Cycloarene.- 1.3 Corannulenes.- 1.4 Other Macrocyclic Conjugated Hydrocarbons.- 1.4.1 Introductio.- 1.4.2 Annulene.- 1.4.3 Annulenoannulene.- 1.4.4 Annelated Annulene.- 2 — Coronoids and Coronoid-Like Systems.- 2.1 Coronoid System.- 2.1.1 Basic Definitions.- 2.1.2 Terminology.- 2.2 Interlude.- 2.2.1 Coronoid Systems and Coronoid Hydrocarbons.- 2.2.2 Kekulé Structures.- 2.3 Non-Coronoid Systems.- 2.4 Degenerate Coronoid Systems.- 2.5 Quasi-Coronoid Systems.- 2.5.1 Coronene and Some of Its Derivatives.- 2.5.2 Helicenic Systems.- 2.6 Concluding Remarks.- II — Anatomy.- 3 — Anatomy: General Treatment.- 3.1 Introduction.- 3.2 Basic Concepts.- 3.2.1 Hexagon Modes and Some Structural Features.- 3.2.2 Vertices and Edges. Some Invariants.- 3.2.3 Extremal Values of Some Invariants.- 3.2.4 Coloring of Vertices. More Invariants.- 3.3 Classification.- 3.3.1 Introduction.- 3.3.2 Classification According to Internal Vertices.- 3.3.3 Kekuléan and non-Kekuléan Coronoids.- 3.3.4 The “neo” Classification.- 3.3.5 Introduction to Regular and Half Essentially Disconnected Coronoids.- 3.3.6 Regular Addition and Regular Tearing Down.- 3.3.7 The “rheo” and “rio” Classifications.- 3.3.8 Symmetry.- 3.4 Aromatic Sextets and All-Coronoids.- 3.4.1 Aromatic Sextet.- 3.4.2 Clar Structure.- 3.4.3 All-Coronoid.- 4 — Primitive Coronoids (I) and Annulenes: Anatomy.- 4.1 Introduction.- 4.2 Some Topological Properties of Primitive Coronoids.- 4.2.1 Definition.- 4.2.2 Corona Hole.- 4.2.3 Corners.- 4.2.4 Segments.- 4.2.5 Perimeters “.- 4.2.6 Symmetry.- 4.3 Notation.- 4.4 Associated Chain with a Primitive Coronoid.- 4.4.1 Definition.- 4.4.2 Single Unbranched Chains.- 4.5 Hollow Hexagon.- 4.6 Extremal Properties of the Corona Holes of Primitive Coronoids.- 4.7 Annulene.- III — Enumeration.- 5 — Enumeration: General Treatment and Coarse Classifications.- 5.1 Introduction.- 5.2 General Principles.- 5.3 Survey of Polyhexes.- 5.4 Some Coarse Classifications of Coronoids.- 5.4.1 Catacondensed and Pericondensed.- 5.4.2 The vio Classification.- 5.4.3 Classification According to Color Excess Benzenoids p. 67; Color Excess for Coronoids p. 68; Forms of Extremal Coronoids p. 70; Conjectures p. 72.- 5.4.4 Symmetry.- 5.5 Conclusion.- 6 — Primitive Coronoids (II) and Annulenes: Enumeration.- 6.1 Previous Work.- 6.2 Hollow Hexagons.- 6.2.1 Method of Generation (I).- 6.2.2 Symmetry Considerations.- 6.2.3 Enumeration Results.- 6.2.4 Method of Generation (II).- 6.2.5 Forms.- 6.3 Primitive Coronoids.- 6.3.1 Method of Generation (I).- 6.3.2 Method of Generation (II).- 6.3.3 Extended Computations.- 6.3.4 Forms.- 6.4 Primitive Coronoids with Constant Segment Lengths.- 6.4.1 Introductory Remarks.- 6.4.2 Primitive Coronoids with 2-Segments Only.- 6.4.3 Primitive Coronoids with Z-Segments Only, Especially for Z > 2.- 6.5 Annulenes.- 7 — Enumeration and Classification of Non-Primitive Coronoids.- 7.1 Non-Primitive Kekuléan Coronoids.- 7.1.1 Regular Systems.- 7.1.2 Irregular Systems.- 7.2 Classification According to the Color Excess.- 7.3 Concealed Non-Kekuléan Coronoids.- 8 — Enumeration and Classification of Coronoids with Definite Holes.- 8.1 Introduction.- 8.2 Supplementary Topological Properties.- 8.2.1 Outside and Inside Features.- 8.2.2 Basic Coronoid.- 8.3 Basic Coronoids.- 8.3.1 Generation and Enumeration.- 8.3.2 Forms.- 8.4 Definite Corona Holes.- 8.4.1 First Survey.- 8.4.2 Second Survey.- 8.4.3 Detailed Classification.- 9 — Enumeration: Numbers of Internal Vertices.- 9.1 Introduction.- 9.2 Coronoid Chemical Isomers.- 9.3 Computational Results.- 9.4 Corona Holes and their Invariants.- 9.4.1 Numbers of Corona Holes.- 9.4.2 Extremal Values Associated with Corona Holes.