Molecular Descriptors and Topological Analysis of Cyclooctane Derivatives

Cyclooctane is mainly used in the synthesis of cyclooctanone, cyclooctanol, caprolactam and octanoic acid. At the same time, it can also be used as an intermediate in organic synthesis and a chemical reagent. By discussing the resistance distance between any two points of cyclooctane derivative Tn(C8), some invariants about resistance distance are obtained, such as Kirchhoff index, multiplicative degree-Kirchhoff index, and additive degree-Kirchhoff index. Topological index can help scholars better understand some physical and chemical properties of compounds, and we obtain the closed expressions of valency-based topological indices for Tn(C8), such as ABC index, GA index, etc.

On Topological Indices of Dual Graph of Benzene Ring Embedded in P-Type Surface in 2D Network

The structure of any finite molecular graph which represent numerical quantities are known as topological indices. The importance of topological indices is generally linked with QSAR/QSPR. In this paper, we compute general Zagreb (M஑_) index, general Randic connectivity (R஑_) index, general sum-connectivity (χ஑) index, atom-bond connectivity (ABC) index, and geometric-arithmetic (GA) index,ABCସ, GAହ, multiple Zagreb indices and Zagreb polynomial indices of the of dual graph of benzene ring embedded in P-type-surface in 2D network.

The Effect of Chemical Composition of Ultramafic and Mafic Aggregates on Their Physicomechanical Properties as well as on the Produced Concrete Strength

This study examines how the chemical composition of ultramafic and mafic rocks effects their physicomechanical properties and therefore how influences the concrete strength of the produced concrete specimens. For this scope, ultramafic (Group I) and mafic rocks (Group II) derived from the Veria–Naousa and Edessa ophiolite complexes (Greece) were selected in order to identify their chemical composition and their engineering properties according to international standards. Additionally, representative rocks were used as concrete aggregates in order to produce concrete specimens, whereas their mechanical strength was calculated. A geochemical index (Ga) was proposed and correlated with the engineering properties of the examined rocks as well as with the widely used alteration degree LOI (loss on ignition). Correlation diagrams between engineering properties and the proposed geochemical index (Ga) have showed that these properties were strongly influenced by the alteration processes expressed via Ga index. More particularly, mainly serpentine in ultramafic and chlorite in mafic rocks, minerals indicators for the alteration of ultramafic and mafic rocks, respectively, seem to determine their engineering properties. Concerning the mechanical strength of the produced concrete specimens, the results have showed that the increasing values of Ga index negatively effect concrete strength.

Reverse Zagreb and Reverse Hyper-Zagreb Indices for Crystallographic Structure of Molecules

In the fields of chemical graph theory, topological index is a type of a molecular descriptor that is calculated based on the graph of a chemical compound. Topological indices help us collect information about algebraic graphs and give us mathematical approach to understand the properties of algebraic structures. With the help of topological indices, we can guess the properties of chemical compounds without performing experiments in wet lab. There are more than 148 topological indices in the literature, but none of them completely give all properties of under study compounds. Together, they do it to some extent; hence, there is always room to introduce new indices. In this paper, we present first and second reserve Zagreb indices and first reverse hyper-Zagreb indices, reverse GA index, and reverse atomic bond connectivity index for the crystallographic structure of molecules. We also present first and second reverse Zagreb polynomials and first and second reverse hyper-Zagreb polynomials for the crystallographic structure of molecules.

Computing topological polynomials of mesh-derived networks

Topological descriptors are numerical parameters of a molecular graph which characterize its molecular topology and are usually graph invariant. In QSAR/QSPR study, physico-chemical properties and topological indices such as Randić, atom-bond connectivity [Formula: see text] and geometric-arithmetic (GA) index are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. The counting polynomials are those polynomials having at exponent the extent of a property partition and coefficients the multiplicity/occurrence of the corresponding partition. All of the studied interconnection mesh networks in this paper are motivated by the molecular structure of a Sodium chloride NaCl. In this paper, Omega, Sadhana and PI polynomials are computed for mesh-derived networks. These polynomials were proposed on the ground of quasi-orthogonal cut edge strips in polycyclic graphs. These polynomials count equidistant and non-equidistant edges in graphs. Moreover, the analytical closed formulas of these polynomials for mesh-derived networks are computed for the first time.

On Degree-Based Topological Indices of Symmetric Chemical Structures

A Topological index also known as connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. In QSAR/QSPR study, physico-chemical properties and topological indices such as Randić, atom-bond connectivity (ABC) and geometric-arithmetic (GA) index are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study HDCN1(m,n) and HDCN2(m,n) of dimension m , n and derive analytical closed results of general Randić index R α ( G ) for different values of α . We also compute the general first Zagreb, ABC, GA, A B C 4 and G A 5 indices for these Hex derived cage networks for the first time and give closed formulas of these degree-based indices.

Computing multiple ABC index and multiple GA index of some grid graphs

Topological indices are the atomic descriptors that portray the structures of chemical compounds and they help us to anticipate certain physico-compound properties like boiling point, enthalpy of vaporization and steadiness. The atom bond connectivity (ABC) index and geometric arithmetic (GA) index are topological indices which are defined as $ABC(G)=\sum_{uv\in E(G)}\sqrt{\frac{d_u+d_v-2}{d_ud_v}}$ and $GA(G)=\sum_{uv\in E(G)}\frac{2\sqrt{d_ud_v}}{d_u+d_v}$ , respectively, where du is the degree of the vertex u. The aim of this paper is to introduced the new versions of ABC index and GA index namely multiple atom bond connectivity (ABC) index and multiple geometric arithmetic (GA) index. As an application, we have computed these newly defined indices for the octagonal grid $O_p^q$ , the hexagonal grid H(p, q) and the square grid Gp, q. Also, we compared these results obtained with the ones by other indices like the ABC4 index and the GA5 index.

Topological Indices of Vitamin D3

Graph theory has provided chemists with a variety of useful tools, such as topological indices. A topological index Top(G) of a graph G is a number with the property that for every graph H isomorphic to G, Top(H) = Top(G). In this paper, we compute ABC index, ABC4 index, Randi´c connectivity index, Sum connectivity index, GA index , GA5 index, First Zagreb index, Second Zagreb index, First Multiple Zagreb index, Second Multiple Zagreb index, Augmented Zagreb index, Harmonic index and Hyper Zagreb index, First Zagreb polynomial, Second Zagreb polynomial, Third Zagreb polynomial, Forgotten polynomials, Forgotten topological index and Symmetric division index of vitamin D3.