On ve-degree molecular topological properties of silicate and oxygen networks

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Ediz S.

INTERNATIONAL JOURNAL OF COMPUTING SCIENCE AND MATHEMATICS, vol.9, no.1, pp.1-12, 2018 (ESCI) identifier identifier


Silicate based inorganic materials are important for the synthesis of a new inorganic molecules in which the studies for ultrahigh proton conductivity and catalysis. Quantitative structure-property and structure-activity relationships of the silicate oxygen networks necessitate expressions for the molecular topological features of these networks. In QSPR/QSAR studies, physicochemical characteristics and molecular topological indices such as atom-bond connectivity (ABC), geometric-arithmetic (GA), harmonic (H) and sum-connectivity (chi) indices are used to model the physicochemical properties of chemical compounds and networks. These topological indices are based on the degrees of the vertices (atoms) of a connected graph. Recently, two novel degree concepts have been defined in graph theory; ev-degrees and ve-degrees. In this study by using the ve-degree concept, we define ve-degree atom-bond connectivity (ve-ABC), ve-degree geometric-arithmetic (ve-GA), ve-degree harmonic (ve-H) and ve-degree sum-connectivity (ve-chi) indices as parallel to their corresponding classical degree versions. We show that the ve-degree sum-connectivity index give better correlation than Wiener, Zagreb and Randic indices to predict the acentric factor of octanes. Also, we compute the ve-degree topological indices for some silicate oxygen netwoks such as dominating oxide network (DOX), regular triangulene oxide network (RTOX), dominating silicate network (DSL) and derive analytical closed formulae of these networks.