Fullerene as an Electrochemical Sensor for the Detection of Perphenazine: DFT Studies

In this research, the applicability of fullerene as a sensor for electrochemical detection of perphenazine was scrutinized by IR, FMO, and NBO computations. The achieved negative values of adsorption energy and thermodynamic parameters showed perphenazine interaction with the nanostructure is experimentally possible, exothermic, and two-sided. The impacts of presence of water as the solvent and temperature were also investigated and the results exhibited perphenazine adsorption is also possible in the aquoes phase and more favorable in lower temperatures. The NBO results indicates the interactions have a non-covalent nature. The FMO calculations showed the bandgap of fullerene experiences a sharp decline (-۵۲.۳%) when perphenazine adsorbs on its surface. Hence, this nanocage can be employed for the sensitive detection of perphenazine.

کلیدواژه ها:

Perphenazine ، Adsorption ، DFT ، Fullerene ، sensor