QUANTUM-CHEMICAL MODELING OF THE ELECTRONIC STRUCTURE, REACTIVE SITES, AND CHEMICAL ACTIVITY OF A TKFV-BASED SORBENT–LIGAND

Abstract

Quantum-chemical modeling is an important approach for investigating the molecular structure, electronic properties, and chemical reactivity of functional sorbent–ligand systems. This article presents a theoretical framework for studying the electronic structure, reactive sites, and potential chemical activity of a TKFV-based sorbent–ligand. Particular attention is given to molecular geometry optimization, frontier molecular orbital analysis, electrostatic potential distribution, atomic charge estimation, and the identification of potential adsorption and coordination centers. Density functional theory (DFT) is considered a suitable computational approach for evaluating the relationship between molecular structure and chemical reactivity. The proposed methodology also includes the analysis of global reactivity descriptors, such as the HOMO–LUMO energy gap, chemical hardness, chemical potential, and electrophilicity index. These descriptors can help explain electron-donor and electron-acceptor properties and identify molecular regions potentially involved in interactions with target species. The study provides a methodological basis for predicting the adsorption behavior and coordination potential of the sorbent–ligand. Since the precise chemical structure and computational results for TKFV have not been provided, the discussion is presented as a research framework rather than as a report of completed numerical calculations.