Novel Domination-Based Distance Topological Indices for QSPR Modeling of DFT HOMO-LUMO Gaps in Nonlinear Catacondensed Benzenoid Hydrocarbons

Abstract

The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap is an important quantum chemical parameter that provides insight into the electronic structure, stability, and reactivity of molecular systems. In this work, domination-based distance topological indices (TI) are introduced and employed in quantitative structure-property relationship (QSPR) modeling to predict density functional theory (DFT)-derived HOMO-LUMO gaps of nonlinear catacondensed benzenoid hydrocarbons (NLCBH) computed at the B3LYP level. The proposed TI are constructed from minimal dominating sets (MDS) of molecular graphs by incorporating distance measures, including diameter and mean distance, evaluated among vertices belonging to each MDS. Linear and multiple linear regression analyses show that TI obtained from MDS configurations establishes a meaningful relationship with the computed DFT energy gaps. In addition, a domination variant called certified monophonic domination is also examined, where TI derived from its MDS yields improved predictive performance compared with the standard MDS framework. These findings suggest that domination-based distance graph invariants provide a useful direction for constructing TI for quantum chemical property prediction.