On Degree Based Topological Indices of TiO2 Crystal via M-Polynomial

Topological indices (TI) (descriptors) of a molecular graph are very much useful to study various physiochemical properties. It is also used to develop the quantitative structure-activity relationship (QSAR), quantitative structure-property relationship (QSPR) of the corresponding chemical compound. Various techniques have been developed to calculate the TI of a graph. Recently a technique of calculating degree-based TI from M-polynomial has been introduced. We have evaluated various topological descriptors for 3-dimensional TiO2 crystals using M-polynomial. These descriptors are constructed such that it contains 3 variables (m, n and t) each corresponding to a particular direction. These 3 variables facilitate us to deeply understand the growth of TiO2 in 1 dimension (1D), 2 dimensions (2D), and 3 dimensions (3D) respectively. HIGHLIGHTS Calculated degree based Topological indices of a 3D crystal from M-polynomial A relation among various Topological indices is established geometrically Variations of Topological Indices along three dimensions (directions) are shown geometrically Harmonic index approximates the degree variation of oxygen atom

Computation of Vertex Degree-Based Molecular Descriptors of Hydrocarbon Structure

Topological indices are such numbers or set of numbers that describe topology of structures. Nearly 400 topological indices are calculated so far. The prognostication of physical, chemical, and biological attributes of organic compounds is an important and still unsolved problem of computational chemistry. Topological index is the tool to predict the physicochemical properties such as boiling point, melting point, density, viscosity, and polarity of organic compounds. In this study, some degree-based molecular descriptors of hydrocarbon structure are calculated.

Computing Some Degree-Based Topological Indices of Honeycomb Networks

A topological index is a numeric quantity related with the chemical composition claiming to correlate the chemical structure with different chemical properties. Topological indices serve to predict physicochemical properties of chemical substance. Among different topological indices, degree-based topological indices would be helpful in investigating the anti-inflammatory activities of certain chemical networks. In the current study, we determine the neighborhood second Zagreb index and the first extended first-order connectivity index for oxide network O X n , silicate network S L n , chain silicate network C S n , and hexagonal network H X n . Also, we determine the neighborhood second Zagreb index and the first extended first-order connectivity index for honeycomb network H C n .

On Analysis of Banhatti Indices for Hyaluronic Acid Curcumin and Hydroxychloroquine

Topological indices are numerical numbers assigned to the graph/structure and are useful to predict certain physical/chemical properties. In this paper, we give explicit expressions of novel Banhatti indices, namely, first K Banhatti index B 1 G , second K Banhatti index B 2 G , first K hyper-Banhatti index HB 1 G , second K hyper-Banhatti index HB 2 G , and K Banhatti harmonic index H b G for hyaluronic acid curcumin and hydroxychloroquine. The multiplicative version of these indices is also computed for these structures.