Theoretical insights into rolicyclidine adsorption and sensing using modified C60 fullerene

Abstract

1-(1-Phenylcyclohexyl)pyrrolidine (Rolicyclidine (Php)) is a highly potent and dispersant drug with psychotropic properties, and finding methods for rapid, accurate, and facile detection of Php by traditional analytical methods remains an ongoing challenge. To address this challenge, in this study, the structural, electronic, and adsorption properties of pristine and boron-and silicon-doped C60 fullerenes (BC59 and SiC59, respectively) were investigated using DFT theory to identify suitable candidates for Php adsorption and detection. All results were validated using two computational methods (B97D and ωB97XD) and fitting of theoretical data with experimental data (for pristine C60). The results of this study clearly show that the addition of impurities causes changes in the structure and electronic properties of pristine C60, with silicon doping causing the most significant overall distortion in the C60 structure. The adsorption energy results show moderate binding of C60 (-12.00 kcal/mol) and BC59 (-15.77 kcal/mol), but the binding of SiC59 is stronger (-45.15 kcal/mol). Finally, based on the results obtained, this study suggests SiC59 as an adsorbent and BC59 as an electrochemical nanosensors for further future research (in order to experimentally develop Php sensor/adsorbents).