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Original Articles

New Topological Indices for Substituents (Molecular Fragments)

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Pages 1-16 | Received 29 Dec 1992, Accepted 14 May 1993, Published online: 24 Sep 2006
 

Abstract

On the basis of previously described local vertex invariants c i and c i several topological indices for substituents (molecular fragments) were defined for alkyl groups, and were tested in correlations versus Taft's steric parameter E s and Kier's Ξ parameter, as well as experimental reaction rates. For substituents with heteroatoms and/or multiple bonds, the new indices were adapted to account for such additional features. The new indices were designed to provide a low degeneracy.

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