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Synthon Model of Organic Chemistry and Synthesis Design
Lecture Notes in Chemistry 51
Koca, Jaroslav/Kratochvil, Milan/Kvasnicka, Vladimir et al
ISBN/EAN: 9783540509325
Umbreit-Nr.: 4151133
Sprache:
Englisch
Umfang: vi, 207 S.
Format in cm:
Einband:
kartoniertes Buch
Erschienen am 22.03.1989
Auflage: 1/1989
- Zusatztext
- Inhaltsangabe1. Introduction.- References.- 2. The Molecular Graphs.- 2.1 Basic Concepts.- 2.2 Chemical Distance.- 2.3 Reaction Graphs.- 2.4 Reaction Distance.- 2.4.1 Illustrative Example.- 2.4.2 Bilateral Approach for Evaluation of Reaction Distances.- 2.4.3 Construction of Precursors and Successors of a Graph.- References.- 3. S-Graphs and Synthons.- 3.1 Basic Concepts.- 3.2 Chemical Distance.- 3.3 Reaction Graphs.- 3.4 Reaction Distance.- 3.5 Stable S-Graphs.- References.- 4. The Applied Synthon Model.- 4.1 The Matrix Model of the Synthon.- 4.2 The Graph Model of the Synthon.- 4.3 One-Atom Synthons - Valence States of Atoms.- References.- 5. Mathematical Model of Synthon Reactions.- 5.1 Isomerism of Synthons.- 5.2 The Matrix Model of Synthon Reactions.- 5.3 The Graph Model of Synthon Reactions.- 5.3.1 The Internal SR-Graph.- 5.3.2 The External SR-Graph.- 5.3.3 Construction of SR-Graphs.- 5.4 Elementary Electron Processes and Isomerisation of Synthons.- 5.5 The Reaction Distance.- 5.5.1 The Graph of Reaction Distances.- 5.5.2 The Chemical Interpretation of Reaction Distance.- 5.6 The Synthon Model and Reaction Mechanisms.- References.- 6. The Synthon Model and Organic Synthesis.- 6.1 Solution of the Precursor-Successor Problem in Computer Programs for Organic Synthesis Design.- 6.2 Deductive Prediction of SPS by the Synthon Model.- 6.2.1 Definition of SPS.- 6.2.2 The Concept of Stabilization and Construction of S (S(A/X)).- 6.2.3 Reduced Set of SPS and Order of SPS.- 6.3 The Synthon Model and Construction of the Tree of Synthesis/Retrosynthesis.- References.- 7. Conclusion.- 8. Index.