International Journal of New Chemistry
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Fullerene as an Electrochemical Sensor for the Detection of Perphenazine: DFT Studies

Document Type : Research Paper

Authors

Pedram Niknam Rad 1
Mohammad Mahboubi-Rabbani 2
Fatemeh Abbasi Barazi 3
Azar Mohasseb 2

1 Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran

2 Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

3 Department of Sports Management, Department of Physical Education and Sport Sciences, Faculty of Educational Sciences and Psychology, Mohaghegh Ardabili University

https://doi.org/10.22034/ijnc.2024.715103
Abstract
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 (-52.3%) when perphenazine adsorbs on its surface. Hence, this nanocage can be employed for the sensitive detection of perphenazine. 

Keywords

Perphenazine
Adsorption
DFT
Fullerene
Sensor
Subjects
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International Journal of New Chemistry
Volume 12, Issue 1
Winter 2025
Pages 1-11

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