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Chemical Enumeration With Mathematica

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Igor Novak

National University of Singapore, Singapore 119260

J. Chem. Educ., 1996, 73 (2), p 120

DOI: 10.1021/ed073p120

Publication Date (Web): February 1, 1996

Section:

History, Education, and Documentation

Abstract

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 texbooks 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.