Computational modeling of eticyclidine drug adsorption and detection on c60 based nanostructures

Abstract The detection of Eticyclidine (PCE) as a psychotropic drug is difficult due to the limitations of conventional analytical techniques (such as the need for expensive instruments, expert labor, and time-consuming). In this computational study, structural, electronic, and optical properties were evaluated to assess the ability of pristine C 60 fullerene and its aluminum (AlC 59 ) and zinc (ZnC 59 ) doped forms as sensors/adsorbers for PCE using density functional theory (DFT), time-dependent DFT (TD-DFT), and quantum theory of atoms in molecules (QTAIM). The calculated structural/electronic properties of pristine C 60 (bond lengths, energy gaps, and UV spectra) were in excellent agreement with reported experimental data, supporting the validity of the computational approach. The weak/reversible binding interaction energy, recovery times, conductivity and reactivity of pure C 60 indicate its suitability for repeated use as an electrochemical sensor for PCE. However, AlC 59 has strong and irreversible binding, indicating that it can be used as an excellent adsorbent for PCE removal. ZnC 59 is moderately bound to PCE compared to C 60 and AlC 59 . TD-DFT calculations show a large red shift of the UV-Vis spectra when PCE is absorbed by AlC 59 and ZnC 59 , which provides evidence of strong optical responses, indicating their potential for use as colorimetric sensors. The results obtained from NCI/RDG, ELF, LOL and QTAIM analyses confirm that metal doping significantly enhances the strength of the interaction with PCE. We believe that the findings of this theoretical study can provide a reliable basis for the experimental development of C 60 -based materials for PCE sensing and adsorption.