Original scientific paper

Topology and Group Theory-Tools for Determinating the Stereochemistry of Molecules

Stefan Reichelt ; Technical University of Munich - Organic Chemical Institute Chair I, Lichtenbergstrase 4, D-85748 Garching, Germany
Antje Reichelt ; Technical University of Munich - Organic Chemical Institute Chair I, Lichtenbergstrase 4, D-85748 Garching, Germany
Nicole Muller ; Technical University of Munich - Organic Chemical Institute Chair I, Lichtenbergstrase 4, D-85748 Garching, Germany
Ivar Ugi ; Technical University of Munich - Organic Chemical Institute Chair I, Lichtenbergstrase 4, D-85748 Garching, Germany

Abstract

Modern Chemistry requires to handle complex stereochemical
problems with a computer. Therefore, it is necessary to find a suitable
way of modelling ensembles of molecules and their reactions.
This kind of modelling must also consider dynamic structural properties of molecules. This cannot be described sufficiently by rigid
models. Developing concepts and computer programs for describing stereochemical and constitutional regards simultanously requires an exact chemical nomenclature. Thus, a nomenclature must be found
which is easily applicable and produces onlyasmall amount of
data. Especially concerning stereochemistry this nomenclature must be applicable to atoms of any validity. No rules for special cases
should be defined. For a definite description of ensembles of molecules our algorithms profit by topological and graph theoretical
methods. Based on uncoloured molecular graphs, first the chemical
nature of the vertices and finally by group theoretical aspects
stereochemistry is introduced. This hierachical ordering allows to
compare structural properties of chemical different molecules.
Thus, for example reaction patterns of molecules can be transferred
between chemical different but structural identical ensembles.

Keywords

Hrčak ID:

177113

URI

https://hrcak.srce.hr/177113

Publication date:

1.11.1996.

Visits: 1.294 *