Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook

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Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook Publisher

Saadh MJ^{1, 2} ; Amin AH^{3, 4} ; Farhadiyan S⁵ ; Sadeghi MS⁶ ; Shahrtash SA⁷ ; Saimmai Hanaf A⁹ ; Abedi Kiasari B¹⁰ ; Dai M¹¹ ; Mirzaei M¹² ; Akhavansigari R^{13, 14}

Source: Diamond and Related Materials Published:2023

Abstract

Sensing functions of an iron (Fe)-doped boron nitride nanocone (FBN) were investigated towards acetaminophen (ACM) and its thio/thiol analogs by performing density functional theory (DFT) calculations. Formations of FBN-ACM complexes were found through keto/thio and enol/thiol interacting pathways with the Fe-doped region of FBN. The existence of Fe⋯O, Fe⋯S, and a type of N⋯H hydrogen bond interactions were observed in the models. A higher strength of Fe⋯O in comparison with that of Fe⋯S was found, in which the keto/thio pathway was found better than the enol/thiol pathway. The estimated duration of recovery time was assessed by the adsorption energies. The conductance was assessed by the energy gaps. Accordingly, meaningful variations of electronic conductance and recovery time were found to provide a suitable situation of sensing function. Consequently, the FBN substance was found as a sensor of ACM and its analogs besides working as an additional proposed role of a drug carrier. © 2023 Elsevier B.V.

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Style	Citing Format
MLA	Saadh MJ, et al.. "Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook." Diamond and Related Materials, vol. 133, no. , 2023, pp. -.
APA	Saadh MJ, Amin AH, Farhadiyan S, Sadeghi MS, Shahrtash SA, Saimmai Hanaf A, Abedi Kiasari B, Dai M, Mirzaei M, Akhavansigari R (2023). Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook. Diamond and Related Materials, 133(), -.
Chicago	Saadh MJ, Amin AH, Farhadiyan S, Sadeghi MS, Shahrtash SA, Saimmai Hanaf A, Abedi Kiasari B, Dai M, Mirzaei M, Akhavansigari R. "Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook." Diamond and Related Materials 133, no. (2023): -.
Harvard	Saadh MJ et al. (2023) 'Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook', Diamond and Related Materials, 133(), pp. -.
Vancouver	Saadh MJ, Amin AH, Farhadiyan S, Sadeghi MS, Shahrtash SA, Saimmai Hanaf A, et al.. Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook. Diamond and Related Materials. 2023;133():-.
BibTex	@article{ author = {Saadh MJ and Amin AH and Farhadiyan S and Sadeghi MS and Shahrtash SA and Saimmai Hanaf A and Abedi Kiasari B and Dai M and Mirzaei M and Akhavansigari R}, title = {Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook}, journal = {Diamond and Related Materials}, volume = {133}, number = {}, pages = {-}, year = {2023} }
RIS	TY - JOUR AU - Saadh MJ AU - Amin AH AU - Farhadiyan S AU - Sadeghi MS AU - Shahrtash SA AU - Saimmai Hanaf A AU - Abedi Kiasari B AU - Dai M AU - Mirzaei M AU - Akhavansigari R TI - Sensing Functions of an Iron-Doped Boron Nitride Nanocone Towards Acetaminophen and Its Thio/Thiol Analogs: A Dft Outlook JO - Diamond and Related Materials VL - 133 IS - SP - EP - PY - 2023 ER -

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