Original scientific paper

Symmetry Properties of Some Chemical Graphs

Ali Reza Ashrafi
Masood Hamadanian

Abstract

Let G be a weighted graph with the adjacency matrix A = [aij]. A Euclidean graph associated with a molecule is defined by a weighted graph with the adjacency matrix D = [dij], where for i ≠ j, dij is the Euclidean distance between the nuclei i and j. In this matrix, dii can be taken to be zero if all the nuclei are equivalent. Otherwise, one may introduce different weights for different nuclei. Balasubramanian computed the Euclidean graphs and automorphism groups for benzene, eclipsed and staggered forms of ethane and eclipsed and staggered forms of ferrocene (see Chem. Phys. Letters 232 (1995) 415–423). The present work describes a simple computational method by means of which it is possible to calculate the automorphism group of weighted graphs. We have applied this method to compute the symmetry of trimethylamine and cubane.

Keywords

weighted graph; Euclidean graph; trimethylamine; cubane

Hrčak ID:

6

URI

https://hrcak.srce.hr/6

Publication date:

15.6.2005.

Article data in other languages: croatian

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