Symmetry-Adapted Domination Indices: The Enhanced Domination Sigma Index and Its Applications in QSPR Studies of Octane and Its Isomers

Molecular descriptors are essential in mathematical chemistry for studying quantitative structure–property relationships (QSPRs), and topological indices a valuable source of information about molecular properties, such as size, cyclicity, branching degree, symmetry. Graph theory has played crucial role the development dominating parameters descriptors. A molecule graph, under graph isomorphism conditions, represents an invariant number, approach considers sets, which subsets vertex set where every outside is adjacent to at least one inside set. The sigma index, index that incorporates principles domination applicable some families graphs, book graphs windmill operations, have exact values this new index. To evaluate effectiveness QSPR studies, comparative analysis was conducted establish appropriate correlates with physicochemical properties octane its isomers. Linear non-linear models were developed using predict interest, results show both forgotten first Zagreb exhibited satisfactory performance comparison testing. Further research into QSAR/QSPR required build more robust predicting organic compounds while maintaining importance