The Szeged index (Sz) is a recently proposed1q2 structural descriptor, based on the distances of the vertices of the molecular graph. In order to be able to study the properties of this novel topological index it would be advantageous to possess an easy method for its calculation. The calculation of Sz directly from its definition (see below) is quite cumbersome, especially in the case of large...

An efficient algorithm leading to the Fries canonical structure is presented for benzenoid hydrocarbons. This is a purely topological approach, which is based on adjacency matrices and the Hadamard procedure of matrix multiplication. The idea is presented for naphthalene, as an example. The Fries canonical-structures are also derived for anthracene, coronene, triphenylene, phenanthrene, benz[a]...

Clar's aromatic sextet theory provides a good means to describe the aromaticity of benzenoid hydrocarbons, which was mainly based on experimental observations. Clar defined sextet pattern and Clar number of benzenoid hydrocarbons, and he observed that for isomeric benzenoid hydrocarbons, when Clar number increases the absorption bands shift to shorter wavelength, and the stability of these isom...

Abstract. A subgraph H of a graph G is gated if for every x ∈ V (G) there exists a vertex u in H such that dG(x, v) = dG(x, u) + dG(u, v) for any v ∈ V (H). The gated amalgam of graphs G1 and G2 is obtained from G1 and G2 by identifying their isomorphic gated subgraphs H1 and H2. Two theorems on the Wiener index of gated amalgams are proved. Several known results on the Wiener index of (chemica...

In this paper, we introduce some new versions based on the locating vectors named indices. particular, Hyper indices, Randić index, and Sambor index. The exact formulae for these indices of well-known families graphs Helm graph are derived. Moreover, determine importance 11 benzenoid hydrocarbons. Furthermore, show that have a reasonable correlation using linear regression with physicochemical ...

While briefly reviewing how the concepts of strictly pericondensed, strain-free, Clar's aromatic sextet, and symmetry are interconnected in the topological correspondence between strictly pericondensed and total resonant sextet (TRS) benzenoid hydrocarbons, new structural correlations in isomer numbers, symmetry distributions, and empty rings between various strain-free TRS benzenoids made up o...

We present a new algorithm to canonize molecular graphs using the signature molecular descriptor introduced in the previous papers of this series. While developed specifically for molecular structures, the algorithm can be used for any graph and is not limited to acyclic graphs, planar graphs, bounded valence, or bounded genus graphs, for which polynomial time algorithms exist. The algorithm is...

A graph theoretic measure of extended atomic branching is defined that accounts for the effects of all atoms in the molecule, giving higher weight to the nearest neighbors. It is based on the counting of all substructures in which an atom takes part in a molecule. We prove a theorem that permits the exact calculation of this measure based on the eigenvalues and eigenvectors of the adjacency mat...

Let G = (V,E) be a graph, where V(G) is a non-empty set of vertices and E(G) is a set of edges, e = uv∈E(G), d(u) is degree of vertex u. Then the first Zagreb polynomial and the first Zagreb index Zg1(G,x) and Zg1(G) of the graph G are defined as ( ) ( ) ∑ u v u d v E G d x + ∈ and ( ) ( ) ∑ e u G v uv E d d = ∈ + respectively. Recently Ghorbani and Hosseinzadeh introduced the first Eccentric Z...