engleski

Chemical enumeration with mathematica

Chemical enumeration is described in various special textbooks on graph theory, but even there it has not been applied to the examples of well-known organic and especially inorganic molecules. The examples discussed in such textbooks are predominately alkanes and polycylic aromatic hydrocarbons. We shall demonstrate that even simple inorganic compounds (with geometries of regular polygons or polyhedra) possess a rich variety of isomers and derivaties, which can be readily enumerated by students. Furthermore, on the basis of worked examples, we show how the number of chiral organic and inorganic compounds may be deduced and used to supplement conventional discussions on group theory and symmetry in chemistry.

chemical enumeration; inorganic compounds with geometries of regular polygons or polyhedra - isomers and derivatives

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