Open AccessOn Degree Based Topological Indices of TiO2 Crystal via M-Polynomial
Author(s) -
Tapan Kumar Baishya,
Bijit Bora,
Pawan Chetri,
Upashana Gogoi
Publication year - 2022
Publication title -
trends in sciences
Language(s) - English
Resource type - Journals
ISSN - 2774-0226
DOI - 10.48048/tis.2022.2022
Subject(s) - quantitative structure–activity relationship , degree (music) , topological index , mathematics , topology (electrical circuits) , polynomial , graph , dimension (graph theory) , discrete mathematics , pure mathematics , combinatorics , mathematical analysis , physics , chemistry , stereochemistry , acoustics
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