On topological indices of some chemical graphs
Muhammad Aqib, Mehar Ali Malik, Hafiz Usman Afzal, Tahzeeb Fatima, Yasir Ali · Molecular Physics · 2023
This research delves into the application of topological indices in predicting the physico-chemical properties of chemical materials. These indices have been employed in various QSAR and QSPR studies, providing a mathematical formulation to predict properties such as viscosity and radius of gyrations Rucker and Rucker [J. Chem. Inf. Comput. Sci. 39, 788–802, (1999)]. We explore several indices, including the forgotten topological index, inverse sum index, general sum connectivity index and first multiplicative atom bond connectivity index, and investigate their usefulness in predicting bio-activity and anti-inflammatory activities of certain chemical compounds. Specifically, we focus on the 2D allotrope structure, TiO2 nanotubes and dominating oxide and silicate chemical networks. We present a 3D graphical trend of these indices and perform a comparison to facilitate the observation of physical-chemical properties of these materials for researchers.