Computational analysis demonstrates improved property prediction by edge–edge Zagreb indices in octane isomers, highlighting their utility for molecular discrimination.
Molecular structure profoundly influences chemical behavior, which can be modeled using topological indices. This article introduces two new indices, the first and second edge–edge Zagreb indices ( Mₑₑ¹(G) and Mₑₑ²(G) ). We analyze their chemical relevance and show that they demonstrate comparable or improved descriptive performance for key physico-chemical properties of octane isomers within the investigated dataset. Additionally, we assess the capability of Mₑₑ¹(G) and Mₑₑ²(G) to distinguish between molecular isomers.
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Swarna et al. (2026) studied this question.
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