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Mathematical Stereochemistry uses both chemistry and mathematics to present a challenge towards the current theoretical foundations of modern stereochemistry, that up to now suffered from the lack of mathematical formulations and minimal compability with chemoinformatics.
The author develops novel interdisciplinary approaches to group theory (Fujita's unit-subduced-cycle-index, USCI) and his proligand method before focussing on stereoisograms as a main theme. The concept of RS-stereoisomers functions as a rational theoretical foundation for remedying conceptual faults and misleading terminology caused by conventional application of the theories of van't Hoff and Le Bel.
This book indicates that classic descriptions on organic and stereochemistry in textbooks should be thoroughly revised in conceptionally deeper levels. The proposed intermediate concept causes a paradigm shift leading to the reconstruction of modern stereochemistry on the basis of mathematical formulations.
- Provides a new theoretical framework for the reorganization of mathematical stereochemistry.
- Covers point-groups and permutation symmetry and exemplifies the concepts using organic molecules and inorganic complexes.
- Theoretical foundations of modern stereochemistry for chemistry students and researchers, as well as mathematicians interested in chemical application of mathematics.
Shinsaku Fujita has been Professor of Information Chemistry and Materials Technology at the Kyoto Institute of Technology from 1997-2007; before starting the Shonan Institute of Chemoinformatics and Mathematical Chemistry as a private laboratory.
List of contents
From the Content:
Introduction:
Graphs and 3D Structures
Structural Formulas and 3D Structural Formulas
Isomers and Stereoisomers
3D Structures and Proligand-Promolecule Model:
Constitutions, Configurations and Conformations
Skeletons for Graphs
(Stereo)skeletons for 3D structures
Ligands and Proligands
Molecules and Promolecules
Reflections vs. Permutations
Point-Group Symmetry:
Point Groups
Groups and Subgroups
Relational Terms and Attributive Terms
Chirality and Enantiomeric Relationships
Global Symmetries and Local Symmetries
Coset Representations and Orbits
Sphericities
RS-Permutation-Group Symmetry
Permutation Groups
Stereogenicity and Diastereomeric Relationships
RS-Permutation Groups
Relational Terms and Attributive Terms
RS-Stereogenicity and RS-Diastereomeric Relationships
Global Symmetries and Local Symmetries
Tropicities
Stereoisogram Approach of (Self-)Enantiomers and Stereogenicity:
Quadruplets of RS-Stereoiomers and RS-Stereogenicity
Stereoisograms of Five Types
RS-Stereoisomeric Groups
RS-Stereoisomerism and Stereoisomerism Chapter 5 Enumeration of Chemical Compounds
Polya's Enumeration of Graphs
Fujita's Proligand Method for Enumerating 3D Structures
Symmetry-Itemized Enumeration (the USCI approach)
Enumeration of Chemical Compounds as RS-Stereoisomers
Monosubstituted Alkanes and Alkanes:
Asymmetric and Pseudoasymmetric Carbons
Monosubstituted Alkanes
Alkanes
Mathematical Foundations of Stereochemical Nomenclatures:
Chirality, RS-Stereogenicity, and Sclerality
Mathematical Foundations of Cahn-Ingold-Prelog (CIP) System
Prochirality vs. Pro-RS-Stereogenicity
Mathematical Foundations of Pro-R/Pro-S-Descriptors
Applications:
Ethylenes
Biphenyls
Cyclohexanes
Allenes
Adamantanes
Cubanes
Fullerenes
Prismanes
Square Complexes
Trigonal Pyramidal Complexes
Octahedral Complexes
Ferrocenes
About the author
Shinsaku Fujita, Kanagawa-ken, Japan.
