Predicting Some Physicochemical Properties of Octane Isomers: A Topological Approach Using ev-Degree and ve-Degree Zagreb Indices

By S. Ediz. 2017

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Topological indices have important role in theoretical chemistry for QSPR researches. Among the all topological indices the Randic and the Zagreb indices have been used more considerably than any other topological indices in chemical and mathematical literature. Most of the topological indices as in the Randic and the Zagreb indices are based on the degrees of the vertices of a connected graph. Recently novel two degree concepts have been defined in graph theory; ev-degrees and ve-degrees. In this study ev-degree Zagreb index, ve-degree Zagreb indices and ve-degree Randic index are defined by using these new graph invariants as parallel to their corresponding classical degree versions. These new group ev-degree and ve-degree indices are compared with the other well-known and most used topological indices in literature such as; Wiener, Zagreb and Randic indices by modelling some physicochemical properties of octane isomers. The ev-degree Zagreb index, the ve-degree Zagreb and the ve-degree Randic indices give better correlation than Wiener, Zagreb and Randic indices to predict the some specific physicochemical properties of octanes. The relations between the second Zagreb index and ev-degree and ve-degree Zagreb indices and some mathematical properties of ev-degree and ve-degree Zagreb indices are investigated.

Subfields: Computational Theory and Mathematics, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/edf3d6bc5076c9d302c5238bf9c5ff969bed94dc