Face reverse degree topological analysis of TP-COFs, existence of isentropic COFs and spectral characteristics

The recent synthesis of triple-pore covalent organic frameworks (TP-COFs), specifically TP-COF-DAB and TP-COF-BZ, represents a significant milestone in framework chemistry, as replicating such multi-pore architectures remains highly challenging. Despite their structural novelty, the mathematical perspective of their topology and associated properties is still limited. In this study, closed-form expressions are derived for reverse degree topological indices of these TP-COFs based on a bitrapezium topological arrangements. Scaled face reverse degree indices are employed to explicitly characterize pore geometry in triple-pore architectures. Furthermore, reverse degree based entropy measures are computed to quantify structural orderness and to explore isentropic configurations within the TP-COF family. Using these structural parameters, quantitative structure-property models are constructed for spectral energy, demonstrating strong predictive capability. In addition, the spectral diameter and HOMO–LUMO gap are analyzed using graph spectral techniques, providing insights into the spectral characteristics of TP-COFs.