In-silico insights into fullerene-based nanostructures as potential platforms for eticyclidine adsorption and...

Eticyclidine (ETC) is a dissociative arylcyclohexylamine whose capture and detection are relevant to forensic and environmental monitoring. We evaluated pristine C₆₀ and substitutionally doped BC₅₉ and SiC₅₉ nanocages as candidate adsorption and sensing platforms using B97D/6-31G(d) calculations in the gas phase and CPCM water, supported by frontier-orbital, NBO, QTAIM, and NCI analyses. We also used an independent gas-phase M06-2X/6-311G (d,p) benchmark to test the qualitative adsorption trend. The BSSE-corrected B97D adsorption energies were -8.52, -31.15, and -35.42 kcal mol^-1 in the gas phase and -7.44, -33.08, and -41.45 kcal mol^-1 in water for C₆₀@ETC, BC₅₉@ETC, and SiC₅₉@ETC, respectively. The M06-2X benchmark preserved the same qualitative affinity order, with uncorrected gas-phase adsorption energies of -7.11, -36.68, and -47.74 kcal mol^-1. The results reveal an adsorption-response-recoverability trade-off rather than a single universally optimal material: SiC₅₉ is predicted to be most suitable for persistent ETC capture/removal, pristine C₆₀ is the most reversible, and BC₅₉ provides the highest final gap-derived conductivity among the ETC complexes but has an extremely long estimated recovery time, making it more plausible as a disposable conductivity-response platform than a rapidly reusable sensor. These conclusions remain theoretical screening predictions; CPCM describes bulk dielectric polarization but not explicit first-shell hydration or device-level transport.