Design of C24 fullerene-based sensors for gamma-butyrolactone detection as advanced tools for biomedical and pharmaceutical applications

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 C₂₄ 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 C₂₄ (MgC₂₃) 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 MgC₂₃ as a promising candidate for sensitive and efficient GBL detection in pharmaceutical and forensic applications.

Keywords: Density functional theory (DFT); Fullerene C24; Gamma-butyrolactone (GBL); Magnesium-doped fullerene (MgC24); Sensor design.

Fig. 1

Display (using GaussView software) optimized geometry (using Gaussian 09W software) of each of the structures studied in this work. d: bond length, D°: angle change, L: molecular length.

Fig. 2

MEP map for each of the structures studied in this work.

Fig. 3

Designed complexes (using GaussView software) before and after optimization (using Gaussian 09W software).

Fig. 4

DOS plots for each of the designed structures in the presence/absence of GBL.

Fig. 5

Spatial shape of HOMO and LUMO orbitals in each of the studied complexes using Gaussian 09W and GaussView software.

Fig. 6

Calculated values of dipole moment (D), polarizability (α) and hyperpolarizability (β) for each of the structures studied in this work.

Fig. 7

UV spectra for C₂₄, BeC₂₃, CaC₂₃, and MgC₂₃ in the presence and absence of GBL.