Current Volume 8
Abstract
Chemical graph theory utilizes mathematical graph concepts to model molecular structures, where atoms are represented as vertices and bonds as edges, enabling the analysis of molecular properties through topological indices numerical values derived from these graphs that correlate with various physicochemical and biological properties of compounds. These indices, such as the Wiener index, Zagreb indices, Randic connectivity index, and Sombor index, have been instrumental in predicting properties like boiling points, stability, and biological activity, thereby reducing the need for extensive laboratory experiments. The Wiener index, introduced in 1947, is based on the topological distance between vertices and was initially used to compare the boiling points of alkane isomers. Zagreb indices, first introduced in 1972, are based on the degrees of vertices and have been useful in modeling chemical and biological properties of compounds. The Randi? connectivity index, another well-known topological index, is calculated using the degrees of vertices and has been widely used in chemistry and pharmacology. The Sombor index, a more recent addition, is defined as the sum of the square roots of the sum of the squares of the degrees of pairs of adjacent vertices. These indices have been applied in quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) studies, providing insights into the relationship between molecular structure and properties. For instance, the Sombor index has been used to order chemical trees, unicyclic, bicyclic, and tricyclic graphs, aiding in the understanding of molecular stability and reactivity. Additionally, the study of k-distance degree-based topological indices, such as the leap and hyper leap Zagreb indices, has provided further understanding of the structural properties of benzenoid systems, which are important in organic chemistry. These advancements in chemical graph theory and the development of various topological indices have significantly contributed to the field of chemoinformatics, enabling the prediction of molecular properties and aiding in the design of new compounds with desired characteristics.
Keywords
Chemical Graph Theory, Topological Indices, Molecular Properties, Quantitative Structure-Property Relationship (QSPR), Quantitative Structure-Activity Relationship (QSAR), Chemoinformatics
Citations
IRE Journals:
Dr. Priyanka Y B
"Chemical Graph Theory: Analyzing Molecular Properties Using Topological Indices" Iconic Research And Engineering Journals Volume 8 Issue 4 2024 Page 793-803
IEEE:
Dr. Priyanka Y B
"Chemical Graph Theory: Analyzing Molecular Properties Using Topological Indices" Iconic Research And Engineering Journals, 8(4)
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