Investigating the sensing efficiency of C6O6Li6 for detecting lung cancer-related volatile organic compounds: A computational density functional theory approach

Abstract

Volatile organic compounds (VOCs), such as acetone (AC), isoprene (IS), 1-hexene (HX), and benzene (BN), are important biomarkers in the exhaled breath of lung cancer patients. This research evaluates the potential of C6O6Li6 as a sensor for detecting these VOCs in the early stages of lung cancer. The adsorption of VOCs on C6O6Li6 was explored using Density Functional Theory (DFT) calculations at ωB97X-D3/def2-TZVP level of theory. Interaction energies for the most stable complexes were observed as −18.08 kcal/mol for AC@C6O6Li6, −14.06 kcal/mol for HX@C6O6Li6, −9.12 kcal/mol for IS@C6O6Li6, and −8.31 kcal/mol for BN@C6O6Li6. These values indicate the physiosorption of VOCs on C6O6Li6. Noncovalent interactions between the VOCs and C6O6Li6 were studied through Quantum Theory of Atom in Molecule (QTAIM) and Non-Covalent Interaction (NCI) analyses. The electronic properties were evaluated through Frontier Molecular Orbital (FMO), Natural Bond Orbital (NBO), Electron Density Difference (EDD), and Density of States (DOS) analyses. FMO analysis shows an increase in the HOMO-LUMO energy gap upon interaction of these VOCs with the C6O6Li6 surface, while NBO analysis indicates charge transfer from the surface to the VOCs. This study significantly enhances our understanding of C6O6Li6′s potential as a sensor material for early lung cancer detection using breath biomarkers.