Identification of cathinone drug by B₂₄N₂₄ nanocage: a DFT/TDDFT investigation

Abstract

Drawing on DFT calculations, the interaction between the cathinone drug (CA) and the bare B₂₄N₂₄ nanocage was examined in order to find a nanosensor of CA. The results suggested physisorption (−1.23 to −4.53 kcal/mol) and chemisorption (−12.88 to −25.11 kcal/mol). The electrical conductivity of the B₂₄N₂₄ nanocage considerably increased. Thus, it could be used to generate electronic noise in the presence of the drug. Drug adsorption influenced the Fermi levels and work functions of the most stable complex systems to some extent. As a result, the B₂₄N₂₄ nanocage is argued to be a Φ–type sensor that can detect the CA drug. The recovery process was estimated to be completed in 0.2 s. Moreover, BN nanocages would need no expensive structural manipulation as such nanocages were sensitive enough. The UV-Vis spectra showed a post-adsorption transmission wavelength upshift at 316.78 nm. Hence, a redshift took place when the drug molecules were close to the nanocage. Due to their electronic and structural characteristics, BN nanocages were found to be efficient and effective sensors to detect CA.

GRAPHICAL ABSTRACT

KEYWORDS:

• Redshift
• work functions
• Fermi
• sensitive

Acknowledgement

Cathinone (CA) represents a psychoactive drug with structural and pharmacological similarities to the phenethylamine class (such as amphetamine and internationally). Although international drug legislation controls CA, this drug and its derivatives are widely employed in legal high products of psychoactive substances and offered in both physical and online sales. Research has shown that psychoactive substances are involved in a large number of deaths across the world. Hence, it is necessary to develop selective, portable techniques with cost-efficiency to detect such substances in a short time. The present study adopted DFT in order to evaluate the adsorption of CA onto the B₂₄N₂₄ nanocage for the purpose of identifying a competent sensor. This study obtained the molecular electrostatic potential, adsorption energy, ultraviolet–visible (UV-Vis) spectra, density of state (DOS), and electronic properties. Also, the interactions were identified in terms of nature using the quantum theory of atoms in molecules (QTAIM) results. The authors declare that there is no conflict of interest regarding the publication of this paper. This manuscript is the authors’ original work and has not been published nor has it been submitted simultaneously elsewhere.

Disclosure statement

No potential conflict of interest was reported by the author(s).