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Relation between distance-based topological indices.

I Gutman¹, Z Tomović

¹Faculty of Science, University of Kragujevac, Yugoslavia. gutman@knez.uis.kg.ac.yu

Journal of Chemical Information and Computer Sciences

|January 11, 2000

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The pi-index of alkane molecular graphs is mathematically linked to their pi, Harary, and reciprocal Wiener indices. This study establishes a novel relationship between these graph-based chemical descriptors.

Area of Science:

Chemical Graph Theory
Mathematical Chemistry
Computational Chemistry

Background:

Topological indices are numerical descriptors of molecular structure.
Distance-based indices like the Wiener index are widely used in chemistry.
The pi-index and Harary index are less common but valuable topological descriptors.

Purpose of the Study:

To investigate the relationship between the pi-index of the line graph of an alkane and other distance-based topological indices.
To establish a mathematical connection between the pi-index, pi-index, Harary index, and reciprocal Wiener index for alkanes.

Main Methods:

Graph theory principles were applied to molecular graphs of alkanes.
The line graph of the molecular graph was constructed.

Related Experiment Videos

The pi-index, pi-index, Harary index, and reciprocal Wiener index were calculated for various alkanes.

Main Results:

A direct mathematical relationship was found between the pi-index of the line graph and the specified topological indices.
The derived formulas provide a way to compute one index from others.

Conclusions:

The study successfully related several distance-based topological indices for alkanes.
This work contributes to a deeper understanding of the mathematical properties of molecular graphs and their descriptors.