Boron and nitrogen-doped coronene as high-performance sensors for gamma-hydroxybutyrate drug sensing: A DFT/TD-DFT study.

Gamma-hydroxybutyrate (GHB) is a psychoactive compound of high clinical and forensic concern due to its involvement in drug-facilitated intoxications and its rapid metabolic clearance, which complicates reliable detection. The reliance of conventional analytical techniques on centralized laboratories and costly instrumentation highlights the urgent need for fast, sensitive, and on-site sensing platforms. While carbon nanomaterial-based sensors have been widely investigated for narcotics detection, the sensing potential of coronene remains largely unknown. In this work, we present the first systematic DFT and TD-DFT investigation of pristine coronene (Cor) and its boron- and nitrogen-doped derivatives (B-Cor and N-Cor) for GHB detection, revealing a clear dopant-dependent sensing functionality. B-Cor emerges as the most effective GHB adsorbent, exhibiting a strong adsorption energy of -13.52 kcal mol-1, a large increase in dipole moment from 0.24 to 2.07 Debye, and enhanced polarizability (290.04-332.70 a.u.). These effects lead to an exceptional bathochromic shift in the UV-Vis spectrum (λmax from 373 to 594 nm, Δλ = 221 nm) and a decrease in exciton energy from 3.3 to 2.1 eV, establishing B-Cor as a highly promising single-use adsorptive and colorimetric sensor for naked-eye GHB detection. In contrast, N-Cor is identified as an optimal electrochemical sensor, characterized by a dramatically reduced HOMO-LUMO gap (0.57 eV), high chemical softness (1.75 eV-1), elevated electrical conductivity (2.75 × 109 A.m-2), and an ultra-fast recovery time of 5.63 × 10-6 s, enabling rapid and reusable sensing. Moderate increases in dipole moment (0.21-0.72 Debye) and polarizability (283.06-325.85 a.u.) further support its strong electronic responsiveness upon GHB binding. By distinctly identifying B-Cor as a superior adsorbent and colorimetric sensor and N-Cor as an efficient electrochemical sensor, this study introduces coronene as a versatile and tunable sensing scaffold and provides a robust theoretical foundation for the rational design of next-generation GHB sensing platforms for forensic and clinical applications.