Computational Chemistry

Mehdi Alaeiyan; Chidambaram Natarajan; G Sathiamoorthy; Mohammad Reza Farahani

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**Abstract **

Mathematical chemistry is the area of research engaged in new application of Mathematics in Chemistry. Major areas of research in mathematical chemistry include chemical graph theory. Chemical graph theory applies graph theory to mathematical modeling of chemical phenomena. If G=(V(G),E(G)) is a connected ...
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Mathematical chemistry is the area of research engaged in new application of Mathematics in Chemistry. Major areas of research in mathematical chemistry include chemical graph theory. Chemical graph theory applies graph theory to mathematical modeling of chemical phenomena. If G=(V(G),E(G)) is a connected graph,where V(G) is a non-empty set of vertices and E(G) is a set of edges, then the eccentric connectivity index of G (denoted by ξ(G)) was defined as ζ(G)= where dv is the degree of a vertex v and ε(v) is its eccentricity. In this study, we investigated the eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs).