Topological index

Topological index

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Published in Mihai V. Putz, New Frontiers in Nanochemistry, 2020

A topological index is a numeric quantity from the structural graph of a molecule. Usage of topological indices in chemistry began in 1947 when chemist Harold Wiener developed the most widely known topological descriptor, the Wiener index, and used it to determine physical properties of types of alkanes known as paraffin.

Topological study on degree based molecular descriptors of fullerene cages

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Published in Molecular Physics, 2023

Tony Augustine, S. Roy, J. Sahaya Vijay, Jain Maria Thomas, P. Shanmugam

A fundamental challenge in theoretical chemistry is correctly predicting the physicochemical features of different compounds since chemical graphs can be used to describe chemical compounds. One of the critical techniques in chemical graph theory is the topological index. It is a method of numerically representing a compound's molecular structure [22]. A topological index, therefore, has a close relationship with certain physical and chemical characteristics of substances. Quantitative structure-property and quantitative structure-activity relationships (QSPR/QSAR) are mathematical models that link substances' physical, chemical, and biological properties and activities to their chemical structures [23]. It uses the topological index to convey molecular properties without a wet lab. Topological indices are employed in QSPR/QSAR analysis as a mapping from a set of graphs to a group of real numbers that describe the graph's topology. For isomorphic graphs, it doesn't change. Topological indices can be calculated using their standard definitions, which is time-consuming if one wants to derive numerous indices for a particular category [24].

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Topological study on degree based molecular descriptors of fullerene cages