Design of C24 fullerene-based sensors for gamma-butyrolactone detection as advanced tools for biomedical and pharmaceutical applications
Bader Huwaimel, Saad Alqarni
Abstract
The detection of gamma-butyrolactone (GBL) is crucial in medicinal chemistry due to its role as a precursor to gamma-hydroxybutyrate (GHB) and its potential for misuse. This study presents a sensor for GBL detection based on fullerene C 24 and its beryllium-, calcium-, and magnesium-doped derivatives. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), we optimized the structures and analyzed their electronic, optical, and quantum properties. Key parameters such as energy gaps, chemical reactivity, dipole moments, and adsorption energies were evaluated. Among the studied systems, magnesium-doped C 24 (MgC 23 ) exhibited the highest reactivity, a pronounced red shift in UV absorption upon GBL complexation, and an optimal balance of adsorption energy and recovery time. These results highlight MgC 23 as a promising candidate for sensitive and efficient GBL detection in pharmaceutical and forensic applications.