Investigating the Sensing Efficiency of C6O6Li6 for Detecting Lung Cancer-Related Volatile Organic Compounds: A Computational Density Functional Theory Approach

Abstract

Abstract Major cause of lung cancer is inhaling of volatile organic compounds (VOCs), primarily acetone (AC), isoprene (IS), 1-hexene (HX), and benzene (BN). Human breath gases contain useful information, which makes them an effective way to diagnose these by detecting them via effective sensors. In this research, potential of C6O6Li6 is evaluated as a sensor for volatile organic compounds (VOCs) such as acetone, isoprene, 1-hexene and benzene. Different orientations have been evaluated to get the most stable orientation for the adsorption of each analyte over the surface. Interaction energies of most stable complexes are − 18.08 kcal/mol (AC@C6O6Li6), -14.06 kcal/mol (HX@C6O6Li6), -9.12 kcal/mol (IS@C6O6Li6) and − 8.31 kcal/mol (BN@C6O6Li6). Interaction energy analyses reveal that these gases are physiosorbed on the surface of C6O6Li6. Noncovalent interactions of analytes and C6O6Li6 are studied through quantum theory of atom in molecule (QTAIM), and non-covalent interaction (NCI) analyses. While the electronic properties are evaluated through frontier molecular orbital (FMO), natural bond orbital (NBO), electron density difference (EDD), and density of states (DOS) analyses. FMO analyses show that there is an increase in the band gap upon interaction of analytes (AC, IS, HX, BN) with surface (C6O6Li6). NBO analyses show that charges are being transferred from surface to analytes. We strongly believe that this study offers a thorough understanding of developing a potential sensor against harmful volatile organic compounds (VOCs).