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Representation of Stereochemistry using Chemical Graph Theory

Topological graphs representing molecules will be used to distinguish chemical enantiomers from one another
by

Gina Scalise

on 24 December 2012

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Transcript of Representation of Stereochemistry using Chemical Graph Theory

Outline Topological Stereochemistry
Chirality and Achirality
Representation of Molecules as Tetrahedrals
Undirected graphs and directed graphs
2-dimensional Maps Importance of Stereochemistry In drug action: Gina Scalise Representation of Stereochemistry
Using Graph Theory Stereochemistry Molecules that have the same chemical formula and the same connectivity but a different arrangement in 3-D space are called conformational isomers
Enantiomers-> different connections
Molecule: same connections-> identical
Graphs: same adjacencies ->isomorphic or identical Chirality A molecule is said to be chiral when it cannot be transformed into it's mirror image. (non-superimposable) Stereocenters Carbon is a stereocenter if any two groups it bears switches positions, then a different molecule is formed. Usually, it
means it bears four different substituents. http://www.chem.ucla.edu/harding/IGOC/S/stereocenter01.jpg Example Our hands Chemical Examples Alanine Achirality A molecule is said to be achiral when it can be transformed into it's mirror image Chemical Example Dichlorofluoromethane Molecules as Tetrahedra The carbon atom is not shown in the tetrahedral but is in the center. Each substituent is a vertex on the shape and they are all connected to one another for a total of 4 vertices and 6 edges. Different configurations of the same molecule may display opposing chemical and pharmacologic properties example: Vitamin E -> 3 stereocenters = 8 isomers
natural vs synthetic directed vs undirected graphs References Dietz, A., Fiorio, C., Habib, M., Laurenco, C., Representation of Stereochemicstry using Combinatorial Maps, American Mathematical Society (USA) (2000), 117-128
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