Distance based topological characterization, graph energy prediction, and NMR patterns of benzene ring embedded in P-type surface in 2D network

Abstract

Nanostructures are tiny objects at the molecular and microscopic scale, with carbon nanotubes being the most notable among them. The elements possess exceptional microelectronic properties and other unique characteristics. Researchers have recently focused on the mathematical features of these materials. Molecular descriptors are crucial in mathematical chemistry, particularly in QSAR and QSPR modeling. Topological indices hold a significant position among them. This study presents the precise formulation of the ten most crucial topological indices for a benzene ring positioned on a P-type surface within the highly symmetric 2D lattice $$\hbox {BCZ}_{48}$$ . We have incorporated the computed indices to develop a predictive model for the graph energy of the 2D lattice and, in addition, provided the NMR patterns and the HOMO-LUMO gap.