Graph theoretical concepts have been used to model the molecular polarizabilities of fifty-four organic derivatives, and the induced dipole moment of a set of fifty-seven organic compounds divided into three subsets. The starting point of these modeling strategies is the hydrogen-suppressed chemical graph and pseudograph of a molecule, which works very well for second row atoms. From these type...

We show how generalized Zagreb indices $M_1^k(G)$ can be computed by using a simple graph polynomial and Stirling numbers of the second kind. In that way we explain and clarify the meaning of a triangle of numbers used to establish the same result in an earlier reference.

Assuming that G is a finite group and H subgroup of G, the graph known as relative coprime with respect to (denoted Γ_(G,H)) has vertices corresponding elements G. Two distinct x y are adjacent by an edge if only (|x|,|y|)=1 or belongs H. This paper will focus on finding general formula for some topological indices dihedral group. The study in theory offers valuable insights into structural pro...

The Bertz indices, derived by counting the number of connecting edges of line graphs of a molecule were used in deriving the QSPR models for the physicochemical properties of alkanes. The inability of these indices to identify the hetero centre in a chemical compound restricted their applications to hydrocarbons only. In the present work, a novel molecular descriptor has been derived from the w...

it is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. quantitative structure – activity relationship (qsar) studies and quantitative structure –property relationship (qspr) studies are active areas of chemical research that focus on the nature ofthis dependency. topological indices are the numerical value associated with chemical constitution...

The chemical structure indices have a significant role in providing direction to the design of chemotherapeutic agents. These indices come from the experimental domain as well as through the computations. While the experimental properties of compounds have practical value, the indices from computational domain offer fast and economic inputs to simulations. This review article discusses various ...

It is necessary to generate the automorphism group of a chemical graph in computer-aided structure elucidation. An Euclidean graph associated with a molecule is defined by a weighted graph with adjacency matrix M = [dij], where for i≠j, dij is the Euclidean distance between the nuclei i and j. In this matrix dii can be taken as zero if all the nuclei are equivalent. Otherwise, one may introduce...

Irregularity indices are graph-theoretic parameters designed to quantify the irregularity in a graph. In this paper, we study practical applicability of QSPR modeling physicochemical and quantum-theoretic properties compounds. Our comparative testing shows that recently introduced IRA index has significant priority over other indices. particular, show correlation potential with certain such as ...

In this paper we relate antiblocker duality between polyhedra, graph theory and the disjunctive procedure. In particular, we analyze the behavior of the disjunctive procedure over the clique relaxation, K(G), of the stable set polytope in a graph G and the one associated to its complementary graph, K(Ḡ). We obtain a generalization of the Perfect Graph Theorem proving that the disjunctive indice...

Abstract Analogues to multiplicative Zagreb indices in this paper two new type of eccentricity related topological index are introduced called the first and second multiplicative Zagreb eccentricity indices and is defined as product of squares of the eccentricities of the vertices and product of product of the eccentricities of the adjacent vertices. In this paper we give some upper and lower b...