Original scientific paper

Weighted Self-Returning Walks for Structure-Property Correlations

Danail Bonchev ; Department of Marine Sciences, Texas A&M University, Galveston, Texas 77553-1675, U. S. A.
Xiaoyu Liu ; Department of Marine Sciences, Texas A&M University, Galveston, Texas 77553-1675, U. S. A.
Douglas J. Klein ; Department of Marine Sciences, Texas A&M University, Galveston, Texas 77553-1675, U. S. A.

Abstract

Two algorithms are developed for the weighting of self-returning walks in molecular graphs. Algorithm I modifies the adjacency matrix of a graph by a parameter accounting for the Kekule structure’s Pauling bond orders of conjugated molecules. Algorithm II specifies a two-parameter function which is a weighted sum of the self-returning walks of different lengths. The two procedures are shown to improve the structure-property correlations for benzenoid hydrocarbons compared to the cases with non-weighted walks and with molecular connectivity indices. Five properties of benzenoids are studied: heats of atomization and formation, gas-chromatographic retention indices, n-octanol/water partition coefficients and melting points. The best result has been found for the heats of atomization (with statistical parameters r = .9995, o = 1.11, F = 9442, N = 12).

Keywords

Hrčak ID:

137100

URI

https://hrcak.srce.hr/137100

Publication date:

1.6.1993.

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